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-(4-methoxybenzoyl)piperidin-4-yl]propanamide

C39H46ClN5O4 — CID 70104146

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-(4-methoxybenzoyl)piperidin-4-yl]propanamide
SMILESCOc1ccc(C(=O)N2CCC(CCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N3C[C@H](CN(C)C)Cc4cc(Cl)ccc43)CC2)cc1
InChIInChI=1S/C39H46ClN5O4/c1-43(2)24-27-20-29-21-31(40)11-14-36(29)45(25-27)39(48)35(22-30-23-41-34-7-5-4-6-33(30)34)42-37(46)15-8-26-16-18-44(19-17-26)38(47)28-9-12-32(49-3)13-10-28/h4-7,9-14,21,23,26-27,35,41H,8,15-20,22,24-25H2,1-3H3,(H,42,46)/t27-,35+/m0/s1
InChIKeyHUIVKKQDVQLPAD-JCVFDAPQSA-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-(4-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-(4-methoxybenzoyl)piperidin-4-yl]propanamide (PubChem CID 70104146) 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-(4-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-(4-methoxybenzoyl)piperidin-4-yl]propanamide
PubChem CID70104146
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-(4-methoxybenzoyl)piperidin-4-yl]propanamide
SMILESCOc1ccc(C(=O)N2CCC(CCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N3C[C@H](CN(C)C)Cc4cc(Cl)ccc43)CC2)cc1
InChIInChI=1S/C39H46ClN5O4/c1-43(2)24-27-20-29-21-31(40)11-14-36(29)45(25-27)39(48)35(22-30-23-41-34-7-5-4-6-33(30)34)42-37(46)15-8-26-16-18-44(19-17-26)38(47)28-9-12-32(49-3)13-10-28/h4-7,9-14,21,23,26-27,35,41H,8,15-20,22,24-25H2,1-3H3,(H,42,46)/t27-,35+/m0/s1
InChIKeyHUIVKKQDVQLPAD-JCVFDAPQSA-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-(4-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-(4-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-(4-methoxybenzoyl)piperidin-4-yl]propanamide (CID 70104146) 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-(4-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-(4-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-(4-methoxybenzoyl)piperidin-4-yl]propanamide is COc1ccc(C(=O)N2CCC(CCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N3C[C@H](CN(C)C)Cc4cc(Cl)ccc43)CC2)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-(4-methoxybenzoyl)piperidin-4-yl]propanamide?
The InChIKey is HUIVKKQDVQLPAD-JCVFDAPQSA-N. The full InChI is InChI=1S/C39H46ClN5O4/c1-43(2)24-27-20-29-21-31(40)11-14-36(29)45(25-27)39(48)35(22-30-23-41-34-7-5-4-6-33(30)34)42-37(46)15-8-26-16-18-44(19-17-26)38(47)28-9-12-32(49-3)13-10-28/h4-7,9-14,21,23,26-27,35,41H,8,15-20,22,24-25H2,1-3H3,(H,42,46)/t27-,35+/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-(4-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-(4-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-(4-methoxybenzoyl)piperidin-4-yl]propanamide is sourced from PubChem (CID 70104146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).