N-[1-cyclohexyl-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide

C30H41N5O2 — CID 174581986

IUPACN-[1-cyclohexyl-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide
SMILES[H]/N=C(\C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C(CC)c1ccnc(N2CCCc3ccccc32)c1
InChIInChI=1S/C30H41N5O2/c1-4-24(23-16-17-33-26(19-23)35-18-10-14-21-11-8-9-15-25(21)35)27(31)29(36)28(22-12-6-5-7-13-22)34-30(37)20(2)32-3/h8-9,11,15-17,19-20,22,24,28,31-32H,4-7,10,12-14,18H2,1-3H3,(H,34,37)/b31-27-
InChIKeyFVZAPELSTHQDTN-QVTSOHHYSA-N
MW503.69 g/mol
LogP4.92
Rot. Bonds10

About N-[1-cyclohexyl-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide

N-[1-cyclohexyl-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide (PubChem CID 174581986) has the molecular formula C30H41N5O2 and a molecular weight of 503.69 g/mol. Its IUPAC name is N-[1-cyclohexyl-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide
PubChem CID174581986
Molecular FormulaC30H41N5O2
Molecular Weight503.69 g/mol
Exact Mass503.33
IUPAC NameN-[1-cyclohexyl-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide
SMILES[H]/N=C(\C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C(CC)c1ccnc(N2CCCc3ccccc32)c1
InChIInChI=1S/C30H41N5O2/c1-4-24(23-16-17-33-26(19-23)35-18-10-14-21-11-8-9-15-25(21)35)27(31)29(36)28(22-12-6-5-7-13-22)34-30(37)20(2)32-3/h8-9,11,15-17,19-20,22,24,28,31-32H,4-7,10,12-14,18H2,1-3H3,(H,34,37)/b31-27-
InChIKeyFVZAPELSTHQDTN-QVTSOHHYSA-N
XLogP4.92
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-cyclohexyl-4-[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide
CID 174597517
N-[1-cyclohexyl-3-imino-4-[2-(3-methylindol-1-yl)-4-pyridinyl]-2-oxohexyl]-2-(methylamino)propanamide
CID 174597507
N-[1-cyclohexyl-3-imino-2-oxo-4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexyl]-2-(methylamino)propanamide
CID 174581988
N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide
CID 174582026
N-[1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 66890341
N-[1-cyclohexyl-2-[2-[5-(2,3-dihydroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 25064715
N-[(1S)-1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
CID 66888483
N-[1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 58111977
2-(3,4-dihydro-2H-quinolin-1-yl)pyridine-4-carbaldehyde
CID 115042593
N-cyclohexyl-6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidine-4-carboxamide
CID 109342051
N-[(1S)-1-cyclohexyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 11669363
N-[(1S)-2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 25064708

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide?
The IUPAC name of N-[1-cyclohexyl-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide (CID 174581986) is N-[1-cyclohexyl-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[1-cyclohexyl-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-cyclohexyl-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide is [H]/N=C(\C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C(CC)c1ccnc(N2CCCc3ccccc32)c1.
What is the InChIKey of N-[1-cyclohexyl-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide?
The InChIKey is FVZAPELSTHQDTN-QVTSOHHYSA-N. The full InChI is InChI=1S/C30H41N5O2/c1-4-24(23-16-17-33-26(19-23)35-18-10-14-21-11-8-9-15-25(21)35)27(31)29(36)28(22-12-6-5-7-13-22)34-30(37)20(2)32-3/h8-9,11,15-17,19-20,22,24,28,31-32H,4-7,10,12-14,18H2,1-3H3,(H,34,37)/b31-27-.
What are the key properties of N-[1-cyclohexyl-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide?
N-[1-cyclohexyl-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide has a molecular weight of 503.69 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide is sourced from PubChem (CID 174581986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).