(3R)-3-[4-[4-[[4-[2-[(6S)-6-(methoxymethyl)-6-methyl-1,4,5,7-tetrahydroindazol-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

C40H49N7O4 — CID 175819388

IUPAC(3R)-3-[4-[4-[[4-[2-[(6S)-6-(methoxymethyl)-6-methyl-1,4,5,7-tetrahydroindazol-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCOC[C@@]1(C)CCc2c(-c3cc4ccc(C(=O)N5CCN(CC6CCN(c7ccc([C@H]8CCC(=O)NC8=O)cc7)CC6)CC5)cc4[nH]3)n[nH]c2C1
InChIInChI=1S/C40H49N7O4/c1-40(25-51-2)14-11-32-35(23-40)43-44-37(32)34-21-28-3-4-29(22-33(28)41-34)39(50)47-19-17-45(18-20-47)24-26-12-15-46(16-13-26)30-7-5-27(6-8-30)31-9-10-36(48)42-38(31)49/h3-8,21-22,26,31,41H,9-20,23-25H2,1-2H3,(H,43,44)(H,42,48,49)/t31-,40+/m1/s1
InChIKeyQMIRKKIGDPDAPK-UHXGMAGISA-N
MW691.88 g/mol
LogP4.89
Rot. Bonds8

About (3R)-3-[4-[4-[[4-[2-[(6S)-6-(methoxymethyl)-6-methyl-1,4,5,7-tetrahydroindazol-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

(3R)-3-[4-[4-[[4-[2-[(6S)-6-(methoxymethyl)-6-methyl-1,4,5,7-tetrahydroindazol-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 175819388) has the molecular formula C40H49N7O4 and a molecular weight of 691.88 g/mol. Its IUPAC name is (3R)-3-[4-[4-[[4-[2-[(6S)-6-(methoxymethyl)-6-methyl-1,4,5,7-tetrahydroindazol-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3R)-3-[4-[4-[[4-[2-[(6S)-6-(methoxymethyl)-6-methyl-1,4,5,7-tetrahydroindazol-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID175819388
Molecular FormulaC40H49N7O4
Molecular Weight691.88 g/mol
Exact Mass691.38
IUPAC Name(3R)-3-[4-[4-[[4-[2-[(6S)-6-(methoxymethyl)-6-methyl-1,4,5,7-tetrahydroindazol-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCOC[C@@]1(C)CCc2c(-c3cc4ccc(C(=O)N5CCN(CC6CCN(c7ccc([C@H]8CCC(=O)NC8=O)cc7)CC6)CC5)cc4[nH]3)n[nH]c2C1
InChIInChI=1S/C40H49N7O4/c1-40(25-51-2)14-11-32-35(23-40)43-44-37(32)34-21-28-3-4-29(22-33(28)41-34)39(50)47-19-17-45(18-20-47)24-26-12-15-46(16-13-26)30-7-5-27(6-8-30)31-9-10-36(48)42-38(31)49/h3-8,21-22,26,31,41H,9-20,23-25H2,1-2H3,(H,43,44)(H,42,48,49)/t31-,40+/m1/s1
InChIKeyQMIRKKIGDPDAPK-UHXGMAGISA-N
XLogP4.89
TPSA126.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.88
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3R)-3-[4-[4-[[4-[2-[(6S)-6-(methoxymethyl)-6-methyl-1,4,5,7-tetrahydroindazol-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 166112412
3-[6-[4-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 166112652
5-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide
CID 166113911
3-[6-[4-[[2-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 166112357
3-[6-[4-[[(3R)-4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 166113422
[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone
CID 167190746
3-[4-[4-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-5-fluoro-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 167190702
1-[4-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione
CID 167474722
N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-3-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]-N-methylpropanamide
CID 166113165
5-[4-[[4-[1-[[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-methylamino]-1-oxopropan-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide
CID 167190673
2,6-diazaspiro[3.3]heptan-2-yl-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]methanone
CID 166113096
4-[4-[3-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]phenyl]-N-methyl-5-oxopentanamide
CID 167190157

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[4-[[4-[2-[(6S)-6-(methoxymethyl)-6-methyl-1,4,5,7-tetrahydroindazol-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of (3R)-3-[4-[4-[[4-[2-[(6S)-6-(methoxymethyl)-6-methyl-1,4,5,7-tetrahydroindazol-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 175819388) is (3R)-3-[4-[4-[[4-[2-[(6S)-6-(methoxymethyl)-6-methyl-1,4,5,7-tetrahydroindazol-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for (3R)-3-[4-[4-[[4-[2-[(6S)-6-(methoxymethyl)-6-methyl-1,4,5,7-tetrahydroindazol-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for (3R)-3-[4-[4-[[4-[2-[(6S)-6-(methoxymethyl)-6-methyl-1,4,5,7-tetrahydroindazol-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is COC[C@@]1(C)CCc2c(-c3cc4ccc(C(=O)N5CCN(CC6CCN(c7ccc([C@H]8CCC(=O)NC8=O)cc7)CC6)CC5)cc4[nH]3)n[nH]c2C1.
What is the InChIKey of (3R)-3-[4-[4-[[4-[2-[(6S)-6-(methoxymethyl)-6-methyl-1,4,5,7-tetrahydroindazol-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is QMIRKKIGDPDAPK-UHXGMAGISA-N. The full InChI is InChI=1S/C40H49N7O4/c1-40(25-51-2)14-11-32-35(23-40)43-44-37(32)34-21-28-3-4-29(22-33(28)41-34)39(50)47-19-17-45(18-20-47)24-26-12-15-46(16-13-26)30-7-5-27(6-8-30)31-9-10-36(48)42-38(31)49/h3-8,21-22,26,31,41H,9-20,23-25H2,1-2H3,(H,43,44)(H,42,48,49)/t31-,40+/m1/s1.
What are the key properties of (3R)-3-[4-[4-[[4-[2-[(6S)-6-(methoxymethyl)-6-methyl-1,4,5,7-tetrahydroindazol-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
(3R)-3-[4-[4-[[4-[2-[(6S)-6-(methoxymethyl)-6-methyl-1,4,5,7-tetrahydroindazol-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 691.88 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[4-[[4-[2-[(6S)-6-(methoxymethyl)-6-methyl-1,4,5,7-tetrahydroindazol-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 175819388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).