N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide

C32H43N5O3 — CID 12052412

IUPACN-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIInChI=1S/C32H43N5O3/c1-23(2)20-30(35-31(38)29-15-12-25-8-5-6-9-28(25)34-29)32(39)33-26-16-18-37(22-26)21-24-10-13-27(14-11-24)40-19-7-17-36(3)4/h5-6,8-15,23,26,30H,7,16-22H2,1-4H3,(H,33,39)(H,35,38)/t26-,30-/m0/s1
InChIKeyASRPYBALJOUGHC-YZNIXAGQSA-N
MW545.73 g/mol
LogP4.10
Rot. Bonds13

About N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide

N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide (PubChem CID 12052412) has the molecular formula C32H43N5O3 and a molecular weight of 545.73 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
PubChem CID12052412
Molecular FormulaC32H43N5O3
Molecular Weight545.73 g/mol
Exact Mass545.34
IUPAC NameN-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIInChI=1S/C32H43N5O3/c1-23(2)20-30(35-31(38)29-15-12-25-8-5-6-9-28(25)34-29)32(39)33-26-16-18-37(22-26)21-24-10-13-27(14-11-24)40-19-7-17-36(3)4/h5-6,8-15,23,26,30H,7,16-22H2,1-4H3,(H,33,39)(H,35,38)/t26-,30-/m0/s1
InChIKeyASRPYBALJOUGHC-YZNIXAGQSA-N
XLogP4.10
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.73
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide (CID 12052412) is N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide is CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1.
What is the InChIKey of N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide?
The InChIKey is ASRPYBALJOUGHC-YZNIXAGQSA-N. The full InChI is InChI=1S/C32H43N5O3/c1-23(2)20-30(35-31(38)29-15-12-25-8-5-6-9-28(25)34-29)32(39)33-26-16-18-37(22-26)21-24-10-13-27(14-11-24)40-19-7-17-36(3)4/h5-6,8-15,23,26,30H,7,16-22H2,1-4H3,(H,33,39)(H,35,38)/t26-,30-/m0/s1.
What are the key properties of N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide?
N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide has a molecular weight of 545.73 g/mol, XLogP of 4.10, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 12052412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).