2-amino-8-[1-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]cyclopropyl]-N,N-bis(2-hydroxyethyl)-3H-1-benzazepine-4-carboxamide

C25H30N6O4 — CID 166132173

IUPAC2-amino-8-[1-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]cyclopropyl]-N,N-bis(2-hydroxyethyl)-3H-1-benzazepine-4-carboxamide
SMILESNCc1cncc(NC(=O)C2(c3ccc4c(c3)N=C(N)CC(C(=O)N(CCO)CCO)=C4)CC2)c1
InChIInChI=1S/C25H30N6O4/c26-13-16-9-20(15-28-14-16)29-24(35)25(3-4-25)19-2-1-17-10-18(11-22(27)30-21(17)12-19)23(34)31(5-7-32)6-8-33/h1-2,9-10,12,14-15,32-33H,3-8,11,13,26H2,(H2,27,30)(H,29,35)
InChIKeyNAAGBAJUKCALEI-UHFFFAOYSA-N
MW478.55 g/mol
LogP0.80
Rot. Bonds9

About 2-amino-8-[1-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]cyclopropyl]-N,N-bis(2-hydroxyethyl)-3H-1-benzazepine-4-carboxamide

2-amino-8-[1-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]cyclopropyl]-N,N-bis(2-hydroxyethyl)-3H-1-benzazepine-4-carboxamide (PubChem CID 166132173) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-amino-8-[1-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]cyclopropyl]-N,N-bis(2-hydroxyethyl)-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-[1-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]cyclopropyl]-N,N-bis(2-hydroxyethyl)-3H-1-benzazepine-4-carboxamide
PubChem CID166132173
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name2-amino-8-[1-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]cyclopropyl]-N,N-bis(2-hydroxyethyl)-3H-1-benzazepine-4-carboxamide
SMILESNCc1cncc(NC(=O)C2(c3ccc4c(c3)N=C(N)CC(C(=O)N(CCO)CCO)=C4)CC2)c1
InChIInChI=1S/C25H30N6O4/c26-13-16-9-20(15-28-14-16)29-24(35)25(3-4-25)19-2-1-17-10-18(11-22(27)30-21(17)12-19)23(34)31(5-7-32)6-8-33/h1-2,9-10,12,14-15,32-33H,3-8,11,13,26H2,(H2,27,30)(H,29,35)
InChIKeyNAAGBAJUKCALEI-UHFFFAOYSA-N
XLogP0.80
TPSA167.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[1-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]cyclopropyl]-N,N-bis(2-hydroxyethyl)-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-[1-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]cyclopropyl]-N,N-bis(2-hydroxyethyl)-3H-1-benzazepine-4-carboxamide (CID 166132173) is 2-amino-8-[1-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]cyclopropyl]-N,N-bis(2-hydroxyethyl)-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-[1-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]cyclopropyl]-N,N-bis(2-hydroxyethyl)-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-[1-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]cyclopropyl]-N,N-bis(2-hydroxyethyl)-3H-1-benzazepine-4-carboxamide is NCc1cncc(NC(=O)C2(c3ccc4c(c3)N=C(N)CC(C(=O)N(CCO)CCO)=C4)CC2)c1.
What is the InChIKey of 2-amino-8-[1-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]cyclopropyl]-N,N-bis(2-hydroxyethyl)-3H-1-benzazepine-4-carboxamide?
The InChIKey is NAAGBAJUKCALEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4/c26-13-16-9-20(15-28-14-16)29-24(35)25(3-4-25)19-2-1-17-10-18(11-22(27)30-21(17)12-19)23(34)31(5-7-32)6-8-33/h1-2,9-10,12,14-15,32-33H,3-8,11,13,26H2,(H2,27,30)(H,29,35).
What are the key properties of 2-amino-8-[1-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]cyclopropyl]-N,N-bis(2-hydroxyethyl)-3H-1-benzazepine-4-carboxamide?
2-amino-8-[1-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]cyclopropyl]-N,N-bis(2-hydroxyethyl)-3H-1-benzazepine-4-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 0.80, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[1-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]cyclopropyl]-N,N-bis(2-hydroxyethyl)-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 166132173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).