methyl 1-[[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-[3-(3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]methyl]cyclopentane-1-carboxylate

C36H43N5O3 — CID 155363677

IUPACmethyl 1-[[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-[3-(3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]methyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(C(c2ccc(C)c(CN3CCOc4cc5cccnc5cc4C3)c2)c2ccc(N(C)N)c(N)c2C)CCCC1
InChIInChI=1S/C36H43N5O3/c1-23-9-10-26(18-27(23)21-41-16-17-44-32-20-25-8-7-15-39-30(25)19-28(32)22-41)33(36(35(42)43-4)13-5-6-14-36)29-11-12-31(40(3)38)34(37)24(29)2/h7-12,15,18-20,33H,5-6,13-14,16-17,21-22,37-38H2,1-4H3
InChIKeyXVTYAZHUTKECOI-UHFFFAOYSA-N
MW593.77 g/mol
LogP6.00
Rot. Bonds7

About methyl 1-[[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-[3-(3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]methyl]cyclopentane-1-carboxylate

methyl 1-[[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-[3-(3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]methyl]cyclopentane-1-carboxylate (PubChem CID 155363677) has the molecular formula C36H43N5O3 and a molecular weight of 593.77 g/mol. Its IUPAC name is methyl 1-[[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-[3-(3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]methyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-[3-(3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]methyl]cyclopentane-1-carboxylate
PubChem CID155363677
Molecular FormulaC36H43N5O3
Molecular Weight593.77 g/mol
Exact Mass593.34
IUPAC Namemethyl 1-[[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-[3-(3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]methyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(C(c2ccc(C)c(CN3CCOc4cc5cccnc5cc4C3)c2)c2ccc(N(C)N)c(N)c2C)CCCC1
InChIInChI=1S/C36H43N5O3/c1-23-9-10-26(18-27(23)21-41-16-17-44-32-20-25-8-7-15-39-30(25)19-28(32)22-41)33(36(35(42)43-4)13-5-6-14-36)29-11-12-31(40(3)38)34(37)24(29)2/h7-12,15,18-20,33H,5-6,13-14,16-17,21-22,37-38H2,1-4H3
InChIKeyXVTYAZHUTKECOI-UHFFFAOYSA-N
XLogP6.00
TPSA106.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 1-[[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-[3-(3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]methyl]cyclopentane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-[3-(3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]methyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-[3-(3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]methyl]cyclopentane-1-carboxylate (CID 155363677) is methyl 1-[[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-[3-(3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]methyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-[3-(3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]methyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-[3-(3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]methyl]cyclopentane-1-carboxylate is COC(=O)C1(C(c2ccc(C)c(CN3CCOc4cc5cccnc5cc4C3)c2)c2ccc(N(C)N)c(N)c2C)CCCC1.
What is the InChIKey of methyl 1-[[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-[3-(3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]methyl]cyclopentane-1-carboxylate?
The InChIKey is XVTYAZHUTKECOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O3/c1-23-9-10-26(18-27(23)21-41-16-17-44-32-20-25-8-7-15-39-30(25)19-28(32)22-41)33(36(35(42)43-4)13-5-6-14-36)29-11-12-31(40(3)38)34(37)24(29)2/h7-12,15,18-20,33H,5-6,13-14,16-17,21-22,37-38H2,1-4H3.
What are the key properties of methyl 1-[[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-[3-(3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]methyl]cyclopentane-1-carboxylate?
methyl 1-[[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-[3-(3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]methyl]cyclopentane-1-carboxylate has a molecular weight of 593.77 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-[3-(3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]methyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 155363677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).