(7S)-7-tert-butyl-N-[(1R)-3-(dimethylamino)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carboxamide

C32H44N6O3 — CID 164934968

IUPAC(7S)-7-tert-butyl-N-[(1R)-3-(dimethylamino)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carboxamide
SMILESCN(C)CC[C@@H](NC(=O)C1=Nc2cc3c(nc2C1)CC[C@H](C(C)(C)C)C3)c1cccc(C(=O)N[C@@H]2CNC[C@H]2O)c1
InChIInChI=1S/C32H44N6O3/c1-32(2,3)22-9-10-23-21(14-22)15-25-26(34-23)16-27(35-25)31(41)36-24(11-12-38(4)5)19-7-6-8-20(13-19)30(40)37-28-17-33-18-29(28)39/h6-8,13,15,22,24,28-29,33,39H,9-12,14,16-18H2,1-5H3,(H,36,41)(H,37,40)/t22-,24+,28+,29+/m0/s1
InChIKeyZIUUEBZCADUUMO-FQZUETKASA-N
MW560.74 g/mol
LogP2.73
Rot. Bonds8

About (7S)-7-tert-butyl-N-[(1R)-3-(dimethylamino)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carboxamide

(7S)-7-tert-butyl-N-[(1R)-3-(dimethylamino)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carboxamide (PubChem CID 164934968) has the molecular formula C32H44N6O3 and a molecular weight of 560.74 g/mol. Its IUPAC name is (7S)-7-tert-butyl-N-[(1R)-3-(dimethylamino)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name(7S)-7-tert-butyl-N-[(1R)-3-(dimethylamino)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carboxamide
PubChem CID164934968
Molecular FormulaC32H44N6O3
Molecular Weight560.74 g/mol
Exact Mass560.35
IUPAC Name(7S)-7-tert-butyl-N-[(1R)-3-(dimethylamino)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carboxamide
SMILESCN(C)CC[C@@H](NC(=O)C1=Nc2cc3c(nc2C1)CC[C@H](C(C)(C)C)C3)c1cccc(C(=O)N[C@@H]2CNC[C@H]2O)c1
InChIInChI=1S/C32H44N6O3/c1-32(2,3)22-9-10-23-21(14-22)15-25-26(34-23)16-27(35-25)31(41)36-24(11-12-38(4)5)19-7-6-8-20(13-19)30(40)37-28-17-33-18-29(28)39/h6-8,13,15,22,24,28-29,33,39H,9-12,14,16-18H2,1-5H3,(H,36,41)(H,37,40)/t22-,24+,28+,29+/m0/s1
InChIKeyZIUUEBZCADUUMO-FQZUETKASA-N
XLogP2.73
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.74
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (7S)-7-tert-butyl-N-[(1R)-3-(dimethylamino)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-tert-butyl-N-[(1R)-3-(dimethylamino)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carboxamide?
The IUPAC name of (7S)-7-tert-butyl-N-[(1R)-3-(dimethylamino)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carboxamide (CID 164934968) is (7S)-7-tert-butyl-N-[(1R)-3-(dimethylamino)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carboxamide.
What is the SMILES notation for (7S)-7-tert-butyl-N-[(1R)-3-(dimethylamino)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carboxamide?
The canonical SMILES for (7S)-7-tert-butyl-N-[(1R)-3-(dimethylamino)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carboxamide is CN(C)CC[C@@H](NC(=O)C1=Nc2cc3c(nc2C1)CC[C@H](C(C)(C)C)C3)c1cccc(C(=O)N[C@@H]2CNC[C@H]2O)c1.
What is the InChIKey of (7S)-7-tert-butyl-N-[(1R)-3-(dimethylamino)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carboxamide?
The InChIKey is ZIUUEBZCADUUMO-FQZUETKASA-N. The full InChI is InChI=1S/C32H44N6O3/c1-32(2,3)22-9-10-23-21(14-22)15-25-26(34-23)16-27(35-25)31(41)36-24(11-12-38(4)5)19-7-6-8-20(13-19)30(40)37-28-17-33-18-29(28)39/h6-8,13,15,22,24,28-29,33,39H,9-12,14,16-18H2,1-5H3,(H,36,41)(H,37,40)/t22-,24+,28+,29+/m0/s1.
What are the key properties of (7S)-7-tert-butyl-N-[(1R)-3-(dimethylamino)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carboxamide?
(7S)-7-tert-butyl-N-[(1R)-3-(dimethylamino)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carboxamide has a molecular weight of 560.74 g/mol, XLogP of 2.73, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-tert-butyl-N-[(1R)-3-(dimethylamino)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carboxamide is sourced from PubChem (CID 164934968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).