[(1R,4Z,8S,9S)-4-amino-5-[amino(butyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol

C14H27N3O — CID 126541912

IUPAC[(1R,4Z,8S,9S)-4-amino-5-[amino(butyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol
SMILESCCCCN(N)/C1=C(\N)CC[C@H]2[C@H](CO)[C@H]2CC1
InChIInChI=1S/C14H27N3O/c1-2-3-8-17(16)14-7-5-11-10(12(11)9-18)4-6-13(14)15/h10-12,18H,2-9,15-16H2,1H3/b14-13-/t10-,11+,12+/m1/s1
InChIKeyYLYHTTBZPNKQSF-KTURUGRZSA-N
MW253.39 g/mol
LogP1.56
Rot. Bonds5

About [(1R,4Z,8S,9S)-4-amino-5-[amino(butyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol

[(1R,4Z,8S,9S)-4-amino-5-[amino(butyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol (PubChem CID 126541912) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is [(1R,4Z,8S,9S)-4-amino-5-[amino(butyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol.

Molecular Properties

Compound Name[(1R,4Z,8S,9S)-4-amino-5-[amino(butyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol
PubChem CID126541912
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name[(1R,4Z,8S,9S)-4-amino-5-[amino(butyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol
SMILESCCCCN(N)/C1=C(\N)CC[C@H]2[C@H](CO)[C@H]2CC1
InChIInChI=1S/C14H27N3O/c1-2-3-8-17(16)14-7-5-11-10(12(11)9-18)4-6-13(14)15/h10-12,18H,2-9,15-16H2,1H3/b14-13-/t10-,11+,12+/m1/s1
InChIKeyYLYHTTBZPNKQSF-KTURUGRZSA-N
XLogP1.56
TPSA75.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4Z,8S,9S)-4-amino-5-[amino(butyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol?
The IUPAC name of [(1R,4Z,8S,9S)-4-amino-5-[amino(butyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol (CID 126541912) is [(1R,4Z,8S,9S)-4-amino-5-[amino(butyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol.
What is the SMILES notation for [(1R,4Z,8S,9S)-4-amino-5-[amino(butyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol?
The canonical SMILES for [(1R,4Z,8S,9S)-4-amino-5-[amino(butyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol is CCCCN(N)/C1=C(\N)CC[C@H]2[C@H](CO)[C@H]2CC1.
What is the InChIKey of [(1R,4Z,8S,9S)-4-amino-5-[amino(butyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol?
The InChIKey is YLYHTTBZPNKQSF-KTURUGRZSA-N. The full InChI is InChI=1S/C14H27N3O/c1-2-3-8-17(16)14-7-5-11-10(12(11)9-18)4-6-13(14)15/h10-12,18H,2-9,15-16H2,1H3/b14-13-/t10-,11+,12+/m1/s1.
What are the key properties of [(1R,4Z,8S,9S)-4-amino-5-[amino(butyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol?
[(1R,4Z,8S,9S)-4-amino-5-[amino(butyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol has a molecular weight of 253.39 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4Z,8S,9S)-4-amino-5-[amino(butyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol is sourced from PubChem (CID 126541912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).