(2S,9S)-2-[4-[[2-(aminomethyl)cyclohexen-1-yl]amino]butyl]-N,3-dimethyl-9-[(Z)-prop-1-enyl]-2,9-dihydro-[1,2,4]iodadiazolo[2,3-a]azepin-7-amine

C23H38IN5 — CID 163667574

IUPAC(2S,9S)-2-[4-[[2-(aminomethyl)cyclohexen-1-yl]amino]butyl]-N,3-dimethyl-9-[(Z)-prop-1-enyl]-2,9-dihydro-[1,2,4]iodadiazolo[2,3-a]azepin-7-amine
SMILESC/C=C\[C@H]1C=C(NC)C=CN2C1=N[C@H](CCCCNC1=C(CN)CCCC1)I2C
InChIInChI=1S/C23H38IN5/c1-4-9-18-16-20(26-3)13-15-29-23(18)28-22(24(29)2)12-7-8-14-27-21-11-6-5-10-19(21)17-25/h4,9,13,15-16,18,22,26-27H,5-8,10-12,14,17,25H2,1-3H3/b9-4-/t18-,22+/m0/s1
InChIKeyIZUZDNQMRJROPW-ARXCOYHDSA-N
MW511.50 g/mol
LogP4.45
Rot. Bonds9

About (2S,9S)-2-[4-[[2-(aminomethyl)cyclohexen-1-yl]amino]butyl]-N,3-dimethyl-9-[(Z)-prop-1-enyl]-2,9-dihydro-[1,2,4]iodadiazolo[2,3-a]azepin-7-amine

(2S,9S)-2-[4-[[2-(aminomethyl)cyclohexen-1-yl]amino]butyl]-N,3-dimethyl-9-[(Z)-prop-1-enyl]-2,9-dihydro-[1,2,4]iodadiazolo[2,3-a]azepin-7-amine (PubChem CID 163667574) has the molecular formula C23H38IN5 and a molecular weight of 511.50 g/mol. Its IUPAC name is (2S,9S)-2-[4-[[2-(aminomethyl)cyclohexen-1-yl]amino]butyl]-N,3-dimethyl-9-[(Z)-prop-1-enyl]-2,9-dihydro-[1,2,4]iodadiazolo[2,3-a]azepin-7-amine.

Molecular Properties

Compound Name(2S,9S)-2-[4-[[2-(aminomethyl)cyclohexen-1-yl]amino]butyl]-N,3-dimethyl-9-[(Z)-prop-1-enyl]-2,9-dihydro-[1,2,4]iodadiazolo[2,3-a]azepin-7-amine
PubChem CID163667574
Molecular FormulaC23H38IN5
Molecular Weight511.50 g/mol
Exact Mass511.22
IUPAC Name(2S,9S)-2-[4-[[2-(aminomethyl)cyclohexen-1-yl]amino]butyl]-N,3-dimethyl-9-[(Z)-prop-1-enyl]-2,9-dihydro-[1,2,4]iodadiazolo[2,3-a]azepin-7-amine
SMILESC/C=C\[C@H]1C=C(NC)C=CN2C1=N[C@H](CCCCNC1=C(CN)CCCC1)I2C
InChIInChI=1S/C23H38IN5/c1-4-9-18-16-20(26-3)13-15-29-23(18)28-22(24(29)2)12-7-8-14-27-21-11-6-5-10-19(21)17-25/h4,9,13,15-16,18,22,26-27H,5-8,10-12,14,17,25H2,1-3H3/b9-4-/t18-,22+/m0/s1
InChIKeyIZUZDNQMRJROPW-ARXCOYHDSA-N
XLogP4.45
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (2S,9S)-2-[4-[[2-(aminomethyl)cyclohexen-1-yl]amino]butyl]-N,3-dimethyl-9-[(Z)-prop-1-enyl]-2,9-dihydro-[1,2,4]iodadiazolo[2,3-a]azepin-7-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,9S)-2-[4-[[2-(aminomethyl)cyclohexen-1-yl]amino]butyl]-N,3-dimethyl-9-[(Z)-prop-1-enyl]-2,9-dihydro-[1,2,4]iodadiazolo[2,3-a]azepin-7-amine?
The IUPAC name of (2S,9S)-2-[4-[[2-(aminomethyl)cyclohexen-1-yl]amino]butyl]-N,3-dimethyl-9-[(Z)-prop-1-enyl]-2,9-dihydro-[1,2,4]iodadiazolo[2,3-a]azepin-7-amine (CID 163667574) is (2S,9S)-2-[4-[[2-(aminomethyl)cyclohexen-1-yl]amino]butyl]-N,3-dimethyl-9-[(Z)-prop-1-enyl]-2,9-dihydro-[1,2,4]iodadiazolo[2,3-a]azepin-7-amine.
What is the SMILES notation for (2S,9S)-2-[4-[[2-(aminomethyl)cyclohexen-1-yl]amino]butyl]-N,3-dimethyl-9-[(Z)-prop-1-enyl]-2,9-dihydro-[1,2,4]iodadiazolo[2,3-a]azepin-7-amine?
The canonical SMILES for (2S,9S)-2-[4-[[2-(aminomethyl)cyclohexen-1-yl]amino]butyl]-N,3-dimethyl-9-[(Z)-prop-1-enyl]-2,9-dihydro-[1,2,4]iodadiazolo[2,3-a]azepin-7-amine is C/C=C\[C@H]1C=C(NC)C=CN2C1=N[C@H](CCCCNC1=C(CN)CCCC1)I2C.
What is the InChIKey of (2S,9S)-2-[4-[[2-(aminomethyl)cyclohexen-1-yl]amino]butyl]-N,3-dimethyl-9-[(Z)-prop-1-enyl]-2,9-dihydro-[1,2,4]iodadiazolo[2,3-a]azepin-7-amine?
The InChIKey is IZUZDNQMRJROPW-ARXCOYHDSA-N. The full InChI is InChI=1S/C23H38IN5/c1-4-9-18-16-20(26-3)13-15-29-23(18)28-22(24(29)2)12-7-8-14-27-21-11-6-5-10-19(21)17-25/h4,9,13,15-16,18,22,26-27H,5-8,10-12,14,17,25H2,1-3H3/b9-4-/t18-,22+/m0/s1.
What are the key properties of (2S,9S)-2-[4-[[2-(aminomethyl)cyclohexen-1-yl]amino]butyl]-N,3-dimethyl-9-[(Z)-prop-1-enyl]-2,9-dihydro-[1,2,4]iodadiazolo[2,3-a]azepin-7-amine?
(2S,9S)-2-[4-[[2-(aminomethyl)cyclohexen-1-yl]amino]butyl]-N,3-dimethyl-9-[(Z)-prop-1-enyl]-2,9-dihydro-[1,2,4]iodadiazolo[2,3-a]azepin-7-amine has a molecular weight of 511.50 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S)-2-[4-[[2-(aminomethyl)cyclohexen-1-yl]amino]butyl]-N,3-dimethyl-9-[(Z)-prop-1-enyl]-2,9-dihydro-[1,2,4]iodadiazolo[2,3-a]azepin-7-amine is sourced from PubChem (CID 163667574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).