7-[3-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]propyl]-3-[2-(1,5-dimethylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-5-carboximidoyl]-6-methyl-1-azacyclohepta-1,3,4,6-tetraen-2-amine

C39H48N6 — CID 176536622

IUPAC7-[3-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]propyl]-3-[2-(1,5-dimethylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-5-carboximidoyl]-6-methyl-1-azacyclohepta-1,3,4,6-tetraen-2-amine
SMILES[H]/N=C(/C1=C=CC(C)=C(CCCC2(CCC)Cc3ccccc3[C@H]2N)N=C1N)C1CCCCc2nc(-c3cc(C)n(C)c3)ccc21
InChIInChI=1S/C39H48N6/c1-5-20-39(23-27-11-6-7-12-29(27)37(39)41)21-10-15-33-25(2)16-17-32(38(42)44-33)36(40)31-13-8-9-14-35-30(31)18-19-34(43-35)28-22-26(3)45(4)24-28/h6-7,11-12,16,18-19,22,24,31,37,40H,5,8-10,13-15,20-21,23,41H2,1-4H3,(H2,42,44)/b40-36+/t31?,37-,39?/m1/s1
InChIKeyBCQYCBMZYOAHHN-BJNQQCQRSA-N
MW600.86 g/mol
LogP8.16
Rot. Bonds9

About 7-[3-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]propyl]-3-[2-(1,5-dimethylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-5-carboximidoyl]-6-methyl-1-azacyclohepta-1,3,4,6-tetraen-2-amine

7-[3-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]propyl]-3-[2-(1,5-dimethylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-5-carboximidoyl]-6-methyl-1-azacyclohepta-1,3,4,6-tetraen-2-amine (PubChem CID 176536622) has the molecular formula C39H48N6 and a molecular weight of 600.86 g/mol. Its IUPAC name is 7-[3-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]propyl]-3-[2-(1,5-dimethylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-5-carboximidoyl]-6-methyl-1-azacyclohepta-1,3,4,6-tetraen-2-amine.

Molecular Properties

Compound Name7-[3-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]propyl]-3-[2-(1,5-dimethylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-5-carboximidoyl]-6-methyl-1-azacyclohepta-1,3,4,6-tetraen-2-amine
PubChem CID176536622
Molecular FormulaC39H48N6
Molecular Weight600.86 g/mol
Exact Mass600.39
IUPAC Name7-[3-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]propyl]-3-[2-(1,5-dimethylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-5-carboximidoyl]-6-methyl-1-azacyclohepta-1,3,4,6-tetraen-2-amine
SMILES[H]/N=C(/C1=C=CC(C)=C(CCCC2(CCC)Cc3ccccc3[C@H]2N)N=C1N)C1CCCCc2nc(-c3cc(C)n(C)c3)ccc21
InChIInChI=1S/C39H48N6/c1-5-20-39(23-27-11-6-7-12-29(27)37(39)41)21-10-15-33-25(2)16-17-32(38(42)44-33)36(40)31-13-8-9-14-35-30(31)18-19-34(43-35)28-22-26(3)45(4)24-28/h6-7,11-12,16,18-19,22,24,31,37,40H,5,8-10,13-15,20-21,23,41H2,1-4H3,(H2,42,44)/b40-36+/t31?,37-,39?/m1/s1
InChIKeyBCQYCBMZYOAHHN-BJNQQCQRSA-N
XLogP8.16
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.86
LogP ≤ 58.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 7-[3-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]propyl]-3-[2-(1,5-dimethylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-5-carboximidoyl]-6-methyl-1-azacyclohepta-1,3,4,6-tetraen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]propyl]-3-[2-(1,5-dimethylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-5-carboximidoyl]-6-methyl-1-azacyclohepta-1,3,4,6-tetraen-2-amine?
The IUPAC name of 7-[3-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]propyl]-3-[2-(1,5-dimethylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-5-carboximidoyl]-6-methyl-1-azacyclohepta-1,3,4,6-tetraen-2-amine (CID 176536622) is 7-[3-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]propyl]-3-[2-(1,5-dimethylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-5-carboximidoyl]-6-methyl-1-azacyclohepta-1,3,4,6-tetraen-2-amine.
What is the SMILES notation for 7-[3-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]propyl]-3-[2-(1,5-dimethylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-5-carboximidoyl]-6-methyl-1-azacyclohepta-1,3,4,6-tetraen-2-amine?
The canonical SMILES for 7-[3-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]propyl]-3-[2-(1,5-dimethylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-5-carboximidoyl]-6-methyl-1-azacyclohepta-1,3,4,6-tetraen-2-amine is [H]/N=C(/C1=C=CC(C)=C(CCCC2(CCC)Cc3ccccc3[C@H]2N)N=C1N)C1CCCCc2nc(-c3cc(C)n(C)c3)ccc21.
What is the InChIKey of 7-[3-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]propyl]-3-[2-(1,5-dimethylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-5-carboximidoyl]-6-methyl-1-azacyclohepta-1,3,4,6-tetraen-2-amine?
The InChIKey is BCQYCBMZYOAHHN-BJNQQCQRSA-N. The full InChI is InChI=1S/C39H48N6/c1-5-20-39(23-27-11-6-7-12-29(27)37(39)41)21-10-15-33-25(2)16-17-32(38(42)44-33)36(40)31-13-8-9-14-35-30(31)18-19-34(43-35)28-22-26(3)45(4)24-28/h6-7,11-12,16,18-19,22,24,31,37,40H,5,8-10,13-15,20-21,23,41H2,1-4H3,(H2,42,44)/b40-36+/t31?,37-,39?/m1/s1.
What are the key properties of 7-[3-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]propyl]-3-[2-(1,5-dimethylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-5-carboximidoyl]-6-methyl-1-azacyclohepta-1,3,4,6-tetraen-2-amine?
7-[3-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]propyl]-3-[2-(1,5-dimethylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-5-carboximidoyl]-6-methyl-1-azacyclohepta-1,3,4,6-tetraen-2-amine has a molecular weight of 600.86 g/mol, XLogP of 8.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]propyl]-3-[2-(1,5-dimethylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-5-carboximidoyl]-6-methyl-1-azacyclohepta-1,3,4,6-tetraen-2-amine is sourced from PubChem (CID 176536622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).