2-amino-8-[1-[[6-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide

C40H47N7O6 — CID 171479358

IUPAC2-amino-8-[1-[[6-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCO)C(=O)C1=Cc2ccc(C3(C(=O)Nc4cnc5c(c4)CN(C(=O)C4CCC(CN6C(=O)C=CC6=O)CC4)CC5)CC3)cc2N=C(N)C1
InChIInChI=1S/C40H47N7O6/c1-2-14-45(16-17-48)38(52)28-18-27-7-8-30(21-33(27)44-34(41)20-28)40(12-13-40)39(53)43-31-19-29-24-46(15-11-32(29)42-22-31)37(51)26-5-3-25(4-6-26)23-47-35(49)9-10-36(47)50/h7-10,18-19,21-22,25-26,48H,2-6,11-17,20,23-24H2,1H3,(H2,41,44)(H,43,53)
InChIKeyRNSOZUMHNWFEQQ-UHFFFAOYSA-N
MW721.86 g/mol
LogP3.37
Rot. Bonds11

About 2-amino-8-[1-[[6-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[1-[[6-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide (PubChem CID 171479358) has the molecular formula C40H47N7O6 and a molecular weight of 721.86 g/mol. Its IUPAC name is 2-amino-8-[1-[[6-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-[1-[[6-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide
PubChem CID171479358
Molecular FormulaC40H47N7O6
Molecular Weight721.86 g/mol
Exact Mass721.36
IUPAC Name2-amino-8-[1-[[6-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCO)C(=O)C1=Cc2ccc(C3(C(=O)Nc4cnc5c(c4)CN(C(=O)C4CCC(CN6C(=O)C=CC6=O)CC4)CC5)CC3)cc2N=C(N)C1
InChIInChI=1S/C40H47N7O6/c1-2-14-45(16-17-48)38(52)28-18-27-7-8-30(21-33(27)44-34(41)20-28)40(12-13-40)39(53)43-31-19-29-24-46(15-11-32(29)42-22-31)37(51)26-5-3-25(4-6-26)23-47-35(49)9-10-36(47)50/h7-10,18-19,21-22,25-26,48H,2-6,11-17,20,23-24H2,1H3,(H2,41,44)(H,43,53)
InChIKeyRNSOZUMHNWFEQQ-UHFFFAOYSA-N
XLogP3.37
TPSA178.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.86
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-amino-8-[1-[[6-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[1-[[6-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-[1-[[6-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide (CID 171479358) is 2-amino-8-[1-[[6-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-[1-[[6-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-[1-[[6-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide is CCCN(CCO)C(=O)C1=Cc2ccc(C3(C(=O)Nc4cnc5c(c4)CN(C(=O)C4CCC(CN6C(=O)C=CC6=O)CC4)CC5)CC3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-[1-[[6-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is RNSOZUMHNWFEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N7O6/c1-2-14-45(16-17-48)38(52)28-18-27-7-8-30(21-33(27)44-34(41)20-28)40(12-13-40)39(53)43-31-19-29-24-46(15-11-32(29)42-22-31)37(51)26-5-3-25(4-6-26)23-47-35(49)9-10-36(47)50/h7-10,18-19,21-22,25-26,48H,2-6,11-17,20,23-24H2,1H3,(H2,41,44)(H,43,53).
What are the key properties of 2-amino-8-[1-[[6-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-[1-[[6-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 721.86 g/mol, XLogP of 3.37, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[1-[[6-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 171479358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).