N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]propanamide

C39H46ClN5O4 — CID 70104517

IUPACN-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]propanamide
SMILESCOc1ccccc1C(=O)N1CCC(CCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2C[C@H](CN(C)C)Cc3cc(Cl)ccc32)CC1
InChIInChI=1S/C39H46ClN5O4/c1-43(2)24-27-20-28-21-30(40)13-14-35(28)45(25-27)39(48)34(22-29-23-41-33-10-6-4-8-31(29)33)42-37(46)15-12-26-16-18-44(19-17-26)38(47)32-9-5-7-11-36(32)49-3/h4-11,13-14,21,23,26-27,34,41H,12,15-20,22,24-25H2,1-3H3,(H,42,46)/t27-,34+/m0/s1
InChIKeyRBJCFRXFDDYCND-NDOVKIIASA-N
MW684.28 g/mol
LogP5.96
Rot. Bonds11

About N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]propanamide

N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]propanamide (PubChem CID 70104517) has the molecular formula C39H46ClN5O4 and a molecular weight of 684.28 g/mol. Its IUPAC name is N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]propanamide
PubChem CID70104517
Molecular FormulaC39H46ClN5O4
Molecular Weight684.28 g/mol
Exact Mass683.32
IUPAC NameN-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]propanamide
SMILESCOc1ccccc1C(=O)N1CCC(CCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2C[C@H](CN(C)C)Cc3cc(Cl)ccc32)CC1
InChIInChI=1S/C39H46ClN5O4/c1-43(2)24-27-20-28-21-30(40)13-14-35(28)45(25-27)39(48)34(22-29-23-41-33-10-6-4-8-31(29)33)42-37(46)15-12-26-16-18-44(19-17-26)38(47)32-9-5-7-11-36(32)49-3/h4-11,13-14,21,23,26-27,34,41H,12,15-20,22,24-25H2,1-3H3,(H,42,46)/t27-,34+/m0/s1
InChIKeyRBJCFRXFDDYCND-NDOVKIIASA-N
XLogP5.96
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.28
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]propanamide?
The IUPAC name of N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]propanamide (CID 70104517) is N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]propanamide.
What is the SMILES notation for N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]propanamide?
The canonical SMILES for N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]propanamide is COc1ccccc1C(=O)N1CCC(CCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2C[C@H](CN(C)C)Cc3cc(Cl)ccc32)CC1.
What is the InChIKey of N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]propanamide?
The InChIKey is RBJCFRXFDDYCND-NDOVKIIASA-N. The full InChI is InChI=1S/C39H46ClN5O4/c1-43(2)24-27-20-28-21-30(40)13-14-35(28)45(25-27)39(48)34(22-29-23-41-33-10-6-4-8-31(29)33)42-37(46)15-12-26-16-18-44(19-17-26)38(47)32-9-5-7-11-36(32)49-3/h4-11,13-14,21,23,26-27,34,41H,12,15-20,22,24-25H2,1-3H3,(H,42,46)/t27-,34+/m0/s1.
What are the key properties of N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]propanamide?
N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]propanamide has a molecular weight of 684.28 g/mol, XLogP of 5.96, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]propanamide is sourced from PubChem (CID 70104517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).