(Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]-N-methyl-N-prop-2-ynoxybut-2-enamide

C31H36ClN3O6 — CID 155367847

IUPAC(Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]-N-methyl-N-prop-2-ynoxybut-2-enamide
SMILESC#CCON(C)C(=O)/C=C/CN(C)CCCCN1c2ccccc2CCc2ccc(Cl)cc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C27H32ClN3O2.C4H4O4/c1-4-20-33-30(3)27(32)12-9-18-29(2)17-7-8-19-31-25-11-6-5-10-22(25)13-14-23-15-16-24(28)21-26(23)31;5-3(6)1-2-4(7)8/h1,5-6,9-12,15-16,21H,7-8,13-14,17-20H2,2-3H3;1-2H,(H,5,6)(H,7,8)/b12-9+;2-1-
InChIKeyGQPDPRSFKDNMOX-IEJMETINSA-N
MW582.10 g/mol
LogP4.58
Rot. Bonds12

About (Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]-N-methyl-N-prop-2-ynoxybut-2-enamide

(Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]-N-methyl-N-prop-2-ynoxybut-2-enamide (PubChem CID 155367847) has the molecular formula C31H36ClN3O6 and a molecular weight of 582.10 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]-N-methyl-N-prop-2-ynoxybut-2-enamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]-N-methyl-N-prop-2-ynoxybut-2-enamide
PubChem CID155367847
Molecular FormulaC31H36ClN3O6
Molecular Weight582.10 g/mol
Exact Mass581.23
IUPAC Name(Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]-N-methyl-N-prop-2-ynoxybut-2-enamide
SMILESC#CCON(C)C(=O)/C=C/CN(C)CCCCN1c2ccccc2CCc2ccc(Cl)cc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C27H32ClN3O2.C4H4O4/c1-4-20-33-30(3)27(32)12-9-18-29(2)17-7-8-19-31-25-11-6-5-10-22(25)13-14-23-15-16-24(28)21-26(23)31;5-3(6)1-2-4(7)8/h1,5-6,9-12,15-16,21H,7-8,13-14,17-20H2,2-3H3;1-2H,(H,5,6)(H,7,8)/b12-9+;2-1-
InChIKeyGQPDPRSFKDNMOX-IEJMETINSA-N
XLogP4.58
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.10
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]-N-methyl-N-prop-2-ynoxybut-2-enamide?
The IUPAC name of (Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]-N-methyl-N-prop-2-ynoxybut-2-enamide (CID 155367847) is (Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]-N-methyl-N-prop-2-ynoxybut-2-enamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]-N-methyl-N-prop-2-ynoxybut-2-enamide?
The canonical SMILES for (Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]-N-methyl-N-prop-2-ynoxybut-2-enamide is C#CCON(C)C(=O)/C=C/CN(C)CCCCN1c2ccccc2CCc2ccc(Cl)cc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]-N-methyl-N-prop-2-ynoxybut-2-enamide?
The InChIKey is GQPDPRSFKDNMOX-IEJMETINSA-N. The full InChI is InChI=1S/C27H32ClN3O2.C4H4O4/c1-4-20-33-30(3)27(32)12-9-18-29(2)17-7-8-19-31-25-11-6-5-10-22(25)13-14-23-15-16-24(28)21-26(23)31;5-3(6)1-2-4(7)8/h1,5-6,9-12,15-16,21H,7-8,13-14,17-20H2,2-3H3;1-2H,(H,5,6)(H,7,8)/b12-9+;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]-N-methyl-N-prop-2-ynoxybut-2-enamide?
(Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]-N-methyl-N-prop-2-ynoxybut-2-enamide has a molecular weight of 582.10 g/mol, XLogP of 4.58, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]-N-methyl-N-prop-2-ynoxybut-2-enamide is sourced from PubChem (CID 155367847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).