2-amino-8-N-[(E)-1-[4-(methylideneamino)-1,2,3,6-tetrahydropyridin-5-yl]prop-1-en-2-yl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide

C27H36N6O2 — CID 146327687

IUPAC2-amino-8-N-[(E)-1-[4-(methylideneamino)-1,2,3,6-tetrahydropyridin-5-yl]prop-1-en-2-yl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESC=NC1=C(/C=C(\C)NC(=O)c2ccc3c(c2)N=C(N)CC(C(=O)N(CCC)CCC)=C3)CNCC1
InChIInChI=1S/C27H36N6O2/c1-5-11-33(12-6-2)27(35)21-14-19-7-8-20(15-24(19)32-25(28)16-21)26(34)31-18(3)13-22-17-30-10-9-23(22)29-4/h7-8,13-15,30H,4-6,9-12,16-17H2,1-3H3,(H2,28,32)(H,31,34)/b18-13+
InChIKeyAGKDNHYEFSTICP-QGOAFFKASA-N
MW476.63 g/mol
LogP3.69
Rot. Bonds9

About 2-amino-8-N-[(E)-1-[4-(methylideneamino)-1,2,3,6-tetrahydropyridin-5-yl]prop-1-en-2-yl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide

2-amino-8-N-[(E)-1-[4-(methylideneamino)-1,2,3,6-tetrahydropyridin-5-yl]prop-1-en-2-yl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide (PubChem CID 146327687) has the molecular formula C27H36N6O2 and a molecular weight of 476.63 g/mol. Its IUPAC name is 2-amino-8-N-[(E)-1-[4-(methylideneamino)-1,2,3,6-tetrahydropyridin-5-yl]prop-1-en-2-yl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide.

Molecular Properties

Compound Name2-amino-8-N-[(E)-1-[4-(methylideneamino)-1,2,3,6-tetrahydropyridin-5-yl]prop-1-en-2-yl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
PubChem CID146327687
Molecular FormulaC27H36N6O2
Molecular Weight476.63 g/mol
Exact Mass476.29
IUPAC Name2-amino-8-N-[(E)-1-[4-(methylideneamino)-1,2,3,6-tetrahydropyridin-5-yl]prop-1-en-2-yl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESC=NC1=C(/C=C(\C)NC(=O)c2ccc3c(c2)N=C(N)CC(C(=O)N(CCC)CCC)=C3)CNCC1
InChIInChI=1S/C27H36N6O2/c1-5-11-33(12-6-2)27(35)21-14-19-7-8-20(15-24(19)32-25(28)16-21)26(34)31-18(3)13-22-17-30-10-9-23(22)29-4/h7-8,13-15,30H,4-6,9-12,16-17H2,1-3H3,(H2,28,32)(H,31,34)/b18-13+
InChIKeyAGKDNHYEFSTICP-QGOAFFKASA-N
XLogP3.69
TPSA112.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-8-N-methyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 139538112
2-amino-8-N-phenyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510230
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
2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]ethylcarbamic acid;2,2,2-trifluoroacetic acid
CID 139570143
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-(3-ethylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510276
2-amino-8-N-(2,3-dihydro-1H-inden-1-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;ethane
CID 142430778
2-amino-8-N-[3-(formamidomethyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 142430736
2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-1-benzazepine-4,8-dicarboxamide;2,2,2-trifluoroacetaldehyde
CID 160867583
2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122523748
2-amino-4-N-(3-hydroxypropyl)-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510334
[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid
CID 135322419

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-N-[(E)-1-[4-(methylideneamino)-1,2,3,6-tetrahydropyridin-5-yl]prop-1-en-2-yl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The IUPAC name of 2-amino-8-N-[(E)-1-[4-(methylideneamino)-1,2,3,6-tetrahydropyridin-5-yl]prop-1-en-2-yl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide (CID 146327687) is 2-amino-8-N-[(E)-1-[4-(methylideneamino)-1,2,3,6-tetrahydropyridin-5-yl]prop-1-en-2-yl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide.
What is the SMILES notation for 2-amino-8-N-[(E)-1-[4-(methylideneamino)-1,2,3,6-tetrahydropyridin-5-yl]prop-1-en-2-yl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The canonical SMILES for 2-amino-8-N-[(E)-1-[4-(methylideneamino)-1,2,3,6-tetrahydropyridin-5-yl]prop-1-en-2-yl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide is C=NC1=C(/C=C(\C)NC(=O)c2ccc3c(c2)N=C(N)CC(C(=O)N(CCC)CCC)=C3)CNCC1.
What is the InChIKey of 2-amino-8-N-[(E)-1-[4-(methylideneamino)-1,2,3,6-tetrahydropyridin-5-yl]prop-1-en-2-yl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The InChIKey is AGKDNHYEFSTICP-QGOAFFKASA-N. The full InChI is InChI=1S/C27H36N6O2/c1-5-11-33(12-6-2)27(35)21-14-19-7-8-20(15-24(19)32-25(28)16-21)26(34)31-18(3)13-22-17-30-10-9-23(22)29-4/h7-8,13-15,30H,4-6,9-12,16-17H2,1-3H3,(H2,28,32)(H,31,34)/b18-13+.
What are the key properties of 2-amino-8-N-[(E)-1-[4-(methylideneamino)-1,2,3,6-tetrahydropyridin-5-yl]prop-1-en-2-yl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
2-amino-8-N-[(E)-1-[4-(methylideneamino)-1,2,3,6-tetrahydropyridin-5-yl]prop-1-en-2-yl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide has a molecular weight of 476.63 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-N-[(E)-1-[4-(methylideneamino)-1,2,3,6-tetrahydropyridin-5-yl]prop-1-en-2-yl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide is sourced from PubChem (CID 146327687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).