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

C39H54N4O3 — CID 167559152

IUPAC(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-yl)-3-[3-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pentan-1-one
SMILESCN1CCC(CC(=O)c2cccc([C@@H](CCN3CCC(O)CC3)CC(=O)C3=Nc4cc5c(nc4C3)CC[C@H](C(C)(C)C)C5)c2)CC1
InChIInChI=1S/C39H54N4O3/c1-39(2,3)31-8-9-33-30(22-31)23-34-35(40-33)25-36(41-34)38(46)24-28(12-17-43-18-13-32(44)14-19-43)27-6-5-7-29(21-27)37(45)20-26-10-15-42(4)16-11-26/h5-7,21,23,26,28,31-32,44H,8-20,22,24-25H2,1-4H3/t28-,31-/m0/s1
InChIKeyDKKHERSFQFUIQP-IZEXYCQBSA-N
MW626.89 g/mol
LogP6.37
Rot. Bonds10

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

(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-yl)-3-[3-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pentan-1-one (PubChem CID 167559152) has the molecular formula C39H54N4O3 and a molecular weight of 626.89 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]-5-(4-hydroxypiperidin-1-yl)-3-[3-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]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]-5-(4-hydroxypiperidin-1-yl)-3-[3-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pentan-1-one
PubChem CID167559152
Molecular FormulaC39H54N4O3
Molecular Weight626.89 g/mol
Exact Mass626.42
IUPAC Name(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-yl)-3-[3-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pentan-1-one
SMILESCN1CCC(CC(=O)c2cccc([C@@H](CCN3CCC(O)CC3)CC(=O)C3=Nc4cc5c(nc4C3)CC[C@H](C(C)(C)C)C5)c2)CC1
InChIInChI=1S/C39H54N4O3/c1-39(2,3)31-8-9-33-30(22-31)23-34-35(40-33)25-36(41-34)38(46)24-28(12-17-43-18-13-32(44)14-19-43)27-6-5-7-29(21-27)37(45)20-26-10-15-42(4)16-11-26/h5-7,21,23,26,28,31-32,44H,8-20,22,24-25H2,1-4H3/t28-,31-/m0/s1
InChIKeyDKKHERSFQFUIQP-IZEXYCQBSA-N
XLogP6.37
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.89
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-yl)-3-[3-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]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]-5-(4-hydroxypiperidin-1-yl)-3-[3-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]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]-5-(4-hydroxypiperidin-1-yl)-3-[3-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pentan-1-one (CID 167559152) is (3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-yl)-3-[3-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]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]-5-(4-hydroxypiperidin-1-yl)-3-[3-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]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]-5-(4-hydroxypiperidin-1-yl)-3-[3-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pentan-1-one is CN1CCC(CC(=O)c2cccc([C@@H](CCN3CCC(O)CC3)CC(=O)C3=Nc4cc5c(nc4C3)CC[C@H](C(C)(C)C)C5)c2)CC1.
What is the InChIKey of (3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-yl)-3-[3-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pentan-1-one?
The InChIKey is DKKHERSFQFUIQP-IZEXYCQBSA-N. The full InChI is InChI=1S/C39H54N4O3/c1-39(2,3)31-8-9-33-30(22-31)23-34-35(40-33)25-36(41-34)38(46)24-28(12-17-43-18-13-32(44)14-19-43)27-6-5-7-29(21-27)37(45)20-26-10-15-42(4)16-11-26/h5-7,21,23,26,28,31-32,44H,8-20,22,24-25H2,1-4H3/t28-,31-/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]-5-(4-hydroxypiperidin-1-yl)-3-[3-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pentan-1-one?
(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-yl)-3-[3-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pentan-1-one has a molecular weight of 626.89 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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]-5-(4-hydroxypiperidin-1-yl)-3-[3-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pentan-1-one is sourced from PubChem (CID 167559152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).