(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-5-(4-hydroxypiperidin-1-yl)pentan-1-one

C35H46N6O3 — CID 167538217

IUPAC(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-5-(4-hydroxypiperidin-1-yl)pentan-1-one
SMILESCc1nn(-c2ccc([C@@H](CCN3CCC(O)CC3)CC(=O)C3=Nc4cc5c(nc4C3)CC[C@H](C(C)(C)C)C5)cn2)c(C)c1O
InChIInChI=1S/C35H46N6O3/c1-21-34(44)22(2)41(39-21)33-9-6-24(20-36-33)23(10-13-40-14-11-27(42)12-15-40)18-32(43)31-19-30-29(38-31)17-25-16-26(35(3,4)5)7-8-28(25)37-30/h6,9,17,20,23,26-27,42,44H,7-8,10-16,18-19H2,1-5H3/t23-,26-/m0/s1
InChIKeyAVDSIZVUEODLLJ-OZXSUGGESA-N
MW598.79 g/mol
LogP5.35
Rot. Bonds8

About (3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-5-(4-hydroxypiperidin-1-yl)pentan-1-one

(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-5-(4-hydroxypiperidin-1-yl)pentan-1-one (PubChem CID 167538217) has the molecular formula C35H46N6O3 and a molecular weight of 598.79 g/mol. Its IUPAC name is (3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-5-(4-hydroxypiperidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-5-(4-hydroxypiperidin-1-yl)pentan-1-one
PubChem CID167538217
Molecular FormulaC35H46N6O3
Molecular Weight598.79 g/mol
Exact Mass598.36
IUPAC Name(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-5-(4-hydroxypiperidin-1-yl)pentan-1-one
SMILESCc1nn(-c2ccc([C@@H](CCN3CCC(O)CC3)CC(=O)C3=Nc4cc5c(nc4C3)CC[C@H](C(C)(C)C)C5)cn2)c(C)c1O
InChIInChI=1S/C35H46N6O3/c1-21-34(44)22(2)41(39-21)33-9-6-24(20-36-33)23(10-13-40-14-11-27(42)12-15-40)18-32(43)31-19-30-29(38-31)17-25-16-26(35(3,4)5)7-8-28(25)37-30/h6,9,17,20,23,26-27,42,44H,7-8,10-16,18-19H2,1-5H3/t23-,26-/m0/s1
InChIKeyAVDSIZVUEODLLJ-OZXSUGGESA-N
XLogP5.35
TPSA116.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-5-(4-hydroxypiperidin-1-yl)pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-5-(4-hydroxypiperidin-1-yl)pentan-1-one?
The IUPAC name of (3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-5-(4-hydroxypiperidin-1-yl)pentan-1-one (CID 167538217) is (3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-5-(4-hydroxypiperidin-1-yl)pentan-1-one.
What is the SMILES notation for (3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-5-(4-hydroxypiperidin-1-yl)pentan-1-one?
The canonical SMILES for (3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-5-(4-hydroxypiperidin-1-yl)pentan-1-one is Cc1nn(-c2ccc([C@@H](CCN3CCC(O)CC3)CC(=O)C3=Nc4cc5c(nc4C3)CC[C@H](C(C)(C)C)C5)cn2)c(C)c1O.
What is the InChIKey of (3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-5-(4-hydroxypiperidin-1-yl)pentan-1-one?
The InChIKey is AVDSIZVUEODLLJ-OZXSUGGESA-N. The full InChI is InChI=1S/C35H46N6O3/c1-21-34(44)22(2)41(39-21)33-9-6-24(20-36-33)23(10-13-40-14-11-27(42)12-15-40)18-32(43)31-19-30-29(38-31)17-25-16-26(35(3,4)5)7-8-28(25)37-30/h6,9,17,20,23,26-27,42,44H,7-8,10-16,18-19H2,1-5H3/t23-,26-/m0/s1.
What are the key properties of (3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-5-(4-hydroxypiperidin-1-yl)pentan-1-one?
(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-5-(4-hydroxypiperidin-1-yl)pentan-1-one has a molecular weight of 598.79 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-5-(4-hydroxypiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 167538217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).