[2-[6-[(3R,4S)-3-amino-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]oxy-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]methanone

C53H60N12O6 — CID 145329998

IUPAC[2-[6-[(3R,4S)-3-amino-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]oxy-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CC[C@H](Oc3ccc4cc(-c5nc6cc(C(=O)N7CC[C@@H](OC)[C@@H](N)C7)cc(OC)c6n5C)n(CC5CC5)c4n3)[C@H](N)C2)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12
InChIInChI=1S/C53H60N12O6/c1-60-46-37(57-50(60)39-21-31-7-6-16-56-48(31)64(39)25-29-8-9-29)20-34(24-43(46)69-4)53(67)63-18-15-42(36(55)28-63)71-45-13-12-32-22-40(65(49(32)59-45)26-30-10-11-30)51-58-38-19-33(23-44(70-5)47(38)61(51)2)52(66)62-17-14-41(68-3)35(54)27-62/h6-7,12-13,16,19-24,29-30,35-36,41-42H,8-11,14-15,17-18,25-28,54-55H2,1-5H3/t35-,36+,41+,42-/m0/s1
InChIKeyJMZZWQFQUVCZJE-LRRHJDQHSA-N
MW961.14 g/mol
LogP6.14
Rot. Bonds13

About [2-[6-[(3R,4S)-3-amino-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]oxy-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]methanone

[2-[6-[(3R,4S)-3-amino-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]oxy-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]methanone (PubChem CID 145329998) has the molecular formula C53H60N12O6 and a molecular weight of 961.14 g/mol. Its IUPAC name is [2-[6-[(3R,4S)-3-amino-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]oxy-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[6-[(3R,4S)-3-amino-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]oxy-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]methanone
PubChem CID145329998
Molecular FormulaC53H60N12O6
Molecular Weight961.14 g/mol
Exact Mass960.48
IUPAC Name[2-[6-[(3R,4S)-3-amino-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]oxy-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CC[C@H](Oc3ccc4cc(-c5nc6cc(C(=O)N7CC[C@@H](OC)[C@@H](N)C7)cc(OC)c6n5C)n(CC5CC5)c4n3)[C@H](N)C2)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12
InChIInChI=1S/C53H60N12O6/c1-60-46-37(57-50(60)39-21-31-7-6-16-56-48(31)64(39)25-29-8-9-29)20-34(24-43(46)69-4)53(67)63-18-15-42(36(55)28-63)71-45-13-12-32-22-40(65(49(32)59-45)26-30-10-11-30)51-58-38-19-33(23-44(70-5)47(38)61(51)2)52(66)62-17-14-41(68-3)35(54)27-62/h6-7,12-13,16,19-24,29-30,35-36,41-42H,8-11,14-15,17-18,25-28,54-55H2,1-5H3/t35-,36+,41+,42-/m0/s1
InChIKeyJMZZWQFQUVCZJE-LRRHJDQHSA-N
XLogP6.14
TPSA200.86 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.14
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze [2-[6-[(3R,4S)-3-amino-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]oxy-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

Gsk484
CID 86340175
[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylindol-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122702852
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122702951
2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-7-methoxy-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide
CID 137549996
c-Myc inhibitor 10
CID 137550086
4-fluoro-7-methoxy-1-[[(2S)-4-methylmorpholin-2-yl]methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole-5-carboxamide
CID 137551179
2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-N-methyl-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide
CID 138466108
2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide
CID 142541487
STING agonist-20
CID 155787013
17-[5-[(1S,4R,5R)-4-amino-3,3-dideuterio-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-3,16,22-triazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-4-one
CID 166625748
(5R)-14-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6,6-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 166630340
benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate
CID 155540142

Frequently Asked Questions

What is the IUPAC name of [2-[6-[(3R,4S)-3-amino-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]oxy-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]methanone?
The IUPAC name of [2-[6-[(3R,4S)-3-amino-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]oxy-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]methanone (CID 145329998) is [2-[6-[(3R,4S)-3-amino-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]oxy-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]methanone.
What is the SMILES notation for [2-[6-[(3R,4S)-3-amino-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]oxy-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]methanone?
The canonical SMILES for [2-[6-[(3R,4S)-3-amino-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]oxy-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]methanone is COc1cc(C(=O)N2CC[C@H](Oc3ccc4cc(-c5nc6cc(C(=O)N7CC[C@@H](OC)[C@@H](N)C7)cc(OC)c6n5C)n(CC5CC5)c4n3)[C@H](N)C2)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12.
What is the InChIKey of [2-[6-[(3R,4S)-3-amino-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]oxy-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]methanone?
The InChIKey is JMZZWQFQUVCZJE-LRRHJDQHSA-N. The full InChI is InChI=1S/C53H60N12O6/c1-60-46-37(57-50(60)39-21-31-7-6-16-56-48(31)64(39)25-29-8-9-29)20-34(24-43(46)69-4)53(67)63-18-15-42(36(55)28-63)71-45-13-12-32-22-40(65(49(32)59-45)26-30-10-11-30)51-58-38-19-33(23-44(70-5)47(38)61(51)2)52(66)62-17-14-41(68-3)35(54)27-62/h6-7,12-13,16,19-24,29-30,35-36,41-42H,8-11,14-15,17-18,25-28,54-55H2,1-5H3/t35-,36+,41+,42-/m0/s1.
What are the key properties of [2-[6-[(3R,4S)-3-amino-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]oxy-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]methanone?
[2-[6-[(3R,4S)-3-amino-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]oxy-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]methanone has a molecular weight of 961.14 g/mol, XLogP of 6.14, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[(3R,4S)-3-amino-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]oxy-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3S,4R)-3-amino-4-methoxypiperidin-1-yl]methanone is sourced from PubChem (CID 145329998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).