2-amino-8-N-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide

C27H34IN7O2 — CID 142430751

IUPAC2-amino-8-N-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(CCI)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(N)CC4)nc3)cc2N=C(N)C1
InChIInChI=1S/C27H34IN7O2/c1-2-10-35(13-9-28)27(37)20-14-18-3-4-19(15-23(18)33-24(30)16-20)26(36)32-22-5-6-25(31-17-22)34-11-7-21(29)8-12-34/h3-6,14-15,17,21H,2,7-13,16,29H2,1H3,(H2,30,33)(H,32,36)
InChIKeyXAWCZKIAHXKFCG-UHFFFAOYSA-N
MW615.52 g/mol
LogP3.71
Rot. Bonds8

About 2-amino-8-N-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide

2-amino-8-N-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide (PubChem CID 142430751) has the molecular formula C27H34IN7O2 and a molecular weight of 615.52 g/mol. Its IUPAC name is 2-amino-8-N-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide.

Molecular Properties

Compound Name2-amino-8-N-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
PubChem CID142430751
Molecular FormulaC27H34IN7O2
Molecular Weight615.52 g/mol
Exact Mass615.18
IUPAC Name2-amino-8-N-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(CCI)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(N)CC4)nc3)cc2N=C(N)C1
InChIInChI=1S/C27H34IN7O2/c1-2-10-35(13-9-28)27(37)20-14-18-3-4-19(15-23(18)33-24(30)16-20)26(36)32-22-5-6-25(31-17-22)34-11-7-21(29)8-12-34/h3-6,14-15,17,21H,2,7-13,16,29H2,1H3,(H2,30,33)(H,32,36)
InChIKeyXAWCZKIAHXKFCG-UHFFFAOYSA-N
XLogP3.71
TPSA129.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.52
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-8-N-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-formamidophenyl)methyl N-[2-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]carbamate
CID 135278051
8-N-[4-(4-acetylpiperidin-1-yl)phenyl]-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 138492217
tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate
CID 155385950
2-amino-8-N-phenyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510230
2-amino-8-N-(5-methyl-3-pyridinyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510256
2-amino-8-N-methyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 139538112
2-amino-8-N-(3-ethylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510276
[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]carbamate
CID 155397041
2-amino-4-N-ethyl-4-N-propyl-8-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3H-1-benzazepine-4,8-dicarboxamide
CID 167375470
[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid
CID 135322419
2-amino-8-N-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
CID 142430831
2-amino-8-N-[3-(formamidomethyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 142430736

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-N-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
The IUPAC name of 2-amino-8-N-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide (CID 142430751) is 2-amino-8-N-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide.
What is the SMILES notation for 2-amino-8-N-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
The canonical SMILES for 2-amino-8-N-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide is CCCN(CCI)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(N)CC4)nc3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-N-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
The InChIKey is XAWCZKIAHXKFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34IN7O2/c1-2-10-35(13-9-28)27(37)20-14-18-3-4-19(15-23(18)33-24(30)16-20)26(36)32-22-5-6-25(31-17-22)34-11-7-21(29)8-12-34/h3-6,14-15,17,21H,2,7-13,16,29H2,1H3,(H2,30,33)(H,32,36).
What are the key properties of 2-amino-8-N-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
2-amino-8-N-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide has a molecular weight of 615.52 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-N-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide is sourced from PubChem (CID 142430751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).