CID 145208776

C38H48N5O — CID 145208776

IUPAC—
SMILESCCNc1ccc([C@@H](c2ccc(C)c(CN3Cc4cnccc4C4C=C4[C@H](CC)C3)c2)C(C)(C)C(=O)C2=C[CH]2)c(C)c1NN.[H][H]
InChIInChI=1S/C38H46N5O.H2/c1-7-25-20-43(22-29-19-40-16-15-31(29)33-18-32(25)33)21-28-17-27(10-9-23(28)3)35(38(5,6)37(44)26-11-12-26)30-13-14-34(41-8-2)36(42-39)24(30)4;/h9-19,25,33,35,41-42H,7-8,20-22,39H2,1-6H3;1H/t25-,33?,35-;/m1./s1
InChIKeyOJBZWWCNCLLDNI-SSJRLPAYSA-N
MW590.84 g/mol
LogP7.60
Rot. Bonds11

About CID 145208776

CID 145208776 (PubChem CID 145208776) has the molecular formula C38H48N5O and a molecular weight of 590.84 g/mol.

Molecular Properties

Compound NameCID 145208776
PubChem CID145208776
Molecular FormulaC38H48N5O
Molecular Weight590.84 g/mol
Exact Mass590.39
IUPAC Name—
SMILESCCNc1ccc([C@@H](c2ccc(C)c(CN3Cc4cnccc4C4C=C4[C@H](CC)C3)c2)C(C)(C)C(=O)C2=C[CH]2)c(C)c1NN.[H][H]
InChIInChI=1S/C38H46N5O.H2/c1-7-25-20-43(22-29-19-40-16-15-31(29)33-18-32(25)33)21-28-17-27(10-9-23(28)3)35(38(5,6)37(44)26-11-12-26)30-13-14-34(41-8-2)36(42-39)24(30)4;/h9-19,25,33,35,41-42H,7-8,20-22,39H2,1-6H3;1H/t25-,33?,35-;/m1./s1
InChIKeyOJBZWWCNCLLDNI-SSJRLPAYSA-N
XLogP7.60
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.84
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 142605309
CID 142605309
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 166852441
[methyl(phenoxy)phosphoryl]oxymethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 135149455
ethyl (3R)-3-[3-(cyclopropen-1-ylmethyl)-4-methylphenyl]-3-[4-(ethylamino)-3-hydrazinyl-2-methylphenyl]propanoate
CID 145208610
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 135142089
N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]pyridine-3-carboxamide
CID 166852350
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5,8,9,10,11-hexahydro-2H-benzo[i][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155730560
N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 142376292
(3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135123673
3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-(spiro[3,5-dihydropyrido[2,3-h][1,4]benzoxazepine-2,1'-cyclopropane]-4-ylmethyl)phenyl]propanoic acid
CID 155363612
(3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-2,2-dimethylpropanoic acid
CID 163684801
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;formic acid
CID 175854304

Frequently Asked Questions

What is the IUPAC name of CID 145208776?
The IUPAC name of CID 145208776 (CID 145208776) is not available.
What is the SMILES notation for CID 145208776?
The canonical SMILES for CID 145208776 is CCNc1ccc([C@@H](c2ccc(C)c(CN3Cc4cnccc4C4C=C4[C@H](CC)C3)c2)C(C)(C)C(=O)C2=C[CH]2)c(C)c1NN.[H][H].
What is the InChIKey of CID 145208776?
The InChIKey is OJBZWWCNCLLDNI-SSJRLPAYSA-N. The full InChI is InChI=1S/C38H46N5O.H2/c1-7-25-20-43(22-29-19-40-16-15-31(29)33-18-32(25)33)21-28-17-27(10-9-23(28)3)35(38(5,6)37(44)26-11-12-26)30-13-14-34(41-8-2)36(42-39)24(30)4;/h9-19,25,33,35,41-42H,7-8,20-22,39H2,1-6H3;1H/t25-,33?,35-;/m1./s1.
What are the key properties of CID 145208776?
CID 145208776 has a molecular weight of 590.84 g/mol, XLogP of 7.60, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145208776 is sourced from PubChem (CID 145208776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).