3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone

C54H62N12O5 — CID 145329992

IUPAC3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3NCCOC3C2)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12.COc1ccc2cc(-c3nc4cc(C(=O)N5C[C@H](N)CC[C@@H]5C)ccc4n3C)n(CC3CC3)c2n1
InChIInChI=1S/C27H30N6O3.C27H32N6O2/c1-31-24-19(30-26(31)21-11-17-4-3-7-29-25(17)33(21)13-16-5-6-16)10-18(12-22(24)35-2)27(34)32-14-20-23(15-32)36-9-8-28-20;1-16-4-9-20(28)15-32(16)27(34)19-7-10-22-21(12-19)29-26(31(22)2)23-13-18-8-11-24(35-3)30-25(18)33(23)14-17-5-6-17/h3-4,7,10-12,16,20,23,28H,5-6,8-9,13-15H2,1-2H3;7-8,10-13,16-17,20H,4-6,9,14-15,28H2,1-3H3/t;16-,20+/m.0/s1
InChIKeyRTVXDOMHHPRVLP-TZOYCQDCSA-N
MW959.17 g/mol
LogP6.78
Rot. Bonds10

About 3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone

3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone (PubChem CID 145329992) has the molecular formula C54H62N12O5 and a molecular weight of 959.17 g/mol. Its IUPAC name is 3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
PubChem CID145329992
Molecular FormulaC54H62N12O5
Molecular Weight959.17 g/mol
Exact Mass958.50
IUPAC Name3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3NCCOC3C2)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12.COc1ccc2cc(-c3nc4cc(C(=O)N5C[C@H](N)CC[C@@H]5C)ccc4n3C)n(CC3CC3)c2n1
InChIInChI=1S/C27H30N6O3.C27H32N6O2/c1-31-24-19(30-26(31)21-11-17-4-3-7-29-25(17)33(21)13-16-5-6-16)10-18(12-22(24)35-2)27(34)32-14-20-23(15-32)36-9-8-28-20;1-16-4-9-20(28)15-32(16)27(34)19-7-10-22-21(12-19)29-26(31(22)2)23-13-18-8-11-24(35-3)30-25(18)33(23)14-17-5-6-17/h3-4,7,10-12,16,20,23,28H,5-6,8-9,13-15H2,1-2H3;7-8,10-13,16-17,20H,4-6,9,14-15,28H2,1-3H3/t;16-,20+/m.0/s1
InChIKeyRTVXDOMHHPRVLP-TZOYCQDCSA-N
XLogP6.78
TPSA177.64 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.17
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone with MolForge

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Related Compounds

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CID 138466108
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CID 142541487
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-(1H-imidazol-2-yl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
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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
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[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 134481925
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,3-difluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 146347218

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of 3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone (CID 145329992) is 3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for 3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for 3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3NCCOC3C2)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12.COc1ccc2cc(-c3nc4cc(C(=O)N5C[C@H](N)CC[C@@H]5C)ccc4n3C)n(CC3CC3)c2n1.
What is the InChIKey of 3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is RTVXDOMHHPRVLP-TZOYCQDCSA-N. The full InChI is InChI=1S/C27H30N6O3.C27H32N6O2/c1-31-24-19(30-26(31)21-11-17-4-3-7-29-25(17)33(21)13-16-5-6-16)10-18(12-22(24)35-2)27(34)32-14-20-23(15-32)36-9-8-28-20;1-16-4-9-20(28)15-32(16)27(34)19-7-10-22-21(12-19)29-26(31(22)2)23-13-18-8-11-24(35-3)30-25(18)33(23)14-17-5-6-17/h3-4,7,10-12,16,20,23,28H,5-6,8-9,13-15H2,1-2H3;7-8,10-13,16-17,20H,4-6,9,14-15,28H2,1-3H3/t;16-,20+/m.0/s1.
What are the key properties of 3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?
3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 959.17 g/mol, XLogP of 6.78, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 145329992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).