(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-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pentan-1-one

C33H42N6O2 — CID 167694118

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-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pentan-1-one
SMILESCC(C)(C)[C@H]1CCc2nc3c(cc2C1)N=C(C(=O)C[C@H](CCN1CCC(O)CC1)c1ccc(-c2cn[nH]c2)nc1)C3
InChIInChI=1S/C33H42N6O2/c1-33(2,3)25-5-7-28-23(14-25)15-29-30(37-28)17-31(38-29)32(41)16-21(8-11-39-12-9-26(40)10-13-39)22-4-6-27(34-18-22)24-19-35-36-20-24/h4,6,15,18-21,25-26,40H,5,7-14,16-17H2,1-3H3,(H,35,36)/t21-,25-/m0/s1
InChIKeyXJUGZJGJLRVNBJ-OFVILXPXSA-N
MW554.74 g/mol
LogP5.24
Rot. Bonds8

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-[6-(1H-pyrazol-4-yl)-3-pyridinyl]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-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pentan-1-one (PubChem CID 167694118) has the molecular formula C33H42N6O2 and a molecular weight of 554.74 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-[6-(1H-pyrazol-4-yl)-3-pyridinyl]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-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pentan-1-one
PubChem CID167694118
Molecular FormulaC33H42N6O2
Molecular Weight554.74 g/mol
Exact Mass554.34
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-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pentan-1-one
SMILESCC(C)(C)[C@H]1CCc2nc3c(cc2C1)N=C(C(=O)C[C@H](CCN1CCC(O)CC1)c1ccc(-c2cn[nH]c2)nc1)C3
InChIInChI=1S/C33H42N6O2/c1-33(2,3)25-5-7-28-23(14-25)15-29-30(37-28)17-31(38-29)32(41)16-21(8-11-39-12-9-26(40)10-13-39)22-4-6-27(34-18-22)24-19-35-36-20-24/h4,6,15,18-21,25-26,40H,5,7-14,16-17H2,1-3H3,(H,35,36)/t21-,25-/m0/s1
InChIKeyXJUGZJGJLRVNBJ-OFVILXPXSA-N
XLogP5.24
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 55.24
H-Bond Donors ≤ 52
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-[6-(1H-pyrazol-4-yl)-3-pyridinyl]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-[6-(1H-pyrazol-4-yl)-3-pyridinyl]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-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pentan-1-one (CID 167694118) 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-[6-(1H-pyrazol-4-yl)-3-pyridinyl]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-[6-(1H-pyrazol-4-yl)-3-pyridinyl]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-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pentan-1-one is CC(C)(C)[C@H]1CCc2nc3c(cc2C1)N=C(C(=O)C[C@H](CCN1CCC(O)CC1)c1ccc(-c2cn[nH]c2)nc1)C3.
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-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pentan-1-one?
The InChIKey is XJUGZJGJLRVNBJ-OFVILXPXSA-N. The full InChI is InChI=1S/C33H42N6O2/c1-33(2,3)25-5-7-28-23(14-25)15-29-30(37-28)17-31(38-29)32(41)16-21(8-11-39-12-9-26(40)10-13-39)22-4-6-27(34-18-22)24-19-35-36-20-24/h4,6,15,18-21,25-26,40H,5,7-14,16-17H2,1-3H3,(H,35,36)/t21-,25-/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-[6-(1H-pyrazol-4-yl)-3-pyridinyl]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-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pentan-1-one has a molecular weight of 554.74 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 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-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pentan-1-one is sourced from PubChem (CID 167694118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).