(1R,9R)-5-[hydroxy(oxido)amino]-11-[4-(tetrazol-1-ylmethyl)cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

About (1R,9R)-5-[hydroxy(oxido)amino]-11-[4-(tetrazol-1-ylmethyl)cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-5-[hydroxy(oxido)amino]-11-[4-(tetrazol-1-ylmethyl)cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163118072) has the molecular formula C20H26N7O4- and a molecular weight of 428.47 g/mol. Its IUPAC name is (1R,9R)-5-[hydroxy(oxido)amino]-11-[4-(tetrazol-1-ylmethyl)cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name	(1R,9R)-5-[hydroxy(oxido)amino]-11-[4-(tetrazol-1-ylmethyl)cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID	163118072
Molecular Formula	C20H26N7O4-
Molecular Weight	428.47 g/mol
Exact Mass	428.21
IUPAC Name	(1R,9R)-5-[hydroxy(oxido)amino]-11-[4-(tetrazol-1-ylmethyl)cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILES	O=C(C1CCC(Cn2cnnn2)CC1)N1C[C@H]2C[C@H](C1)c1ccc(N([O-])O)c(=O)n1C2
InChI	InChI=1S/C20H26N7O4/c28-19(15-3-1-13(2-4-15)9-25-12-21-22-23-25)24-8-14-7-16(11-24)17-5-6-18(27(30)31)20(29)26(17)10-14/h5-6,12-16,30H,1-4,7-11H2/q-1/t13?,14-,15?,16-/m1/s1
InChIKey	LDQZXIVJNSNJNY-GYTBAZASSA-N
XLogP	0.98
TPSA	132.44 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	4
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.47
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-5-[hydroxy(oxido)amino]-11-[4-(tetrazol-1-ylmethyl)cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9R)-5-[hydroxy(oxido)amino]-11-[4-(tetrazol-1-ylmethyl)cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163118072) is (1R,9R)-5-[hydroxy(oxido)amino]-11-[4-(tetrazol-1-ylmethyl)cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9R)-5-[hydroxy(oxido)amino]-11-[4-(tetrazol-1-ylmethyl)cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9R)-5-[hydroxy(oxido)amino]-11-[4-(tetrazol-1-ylmethyl)cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(C1CCC(Cn2cnnn2)CC1)N1C[C@H]2C[C@H](C1)c1ccc(N([O-])O)c(=O)n1C2.

What is the InChIKey of (1R,9R)-5-[hydroxy(oxido)amino]-11-[4-(tetrazol-1-ylmethyl)cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is LDQZXIVJNSNJNY-GYTBAZASSA-N. The full InChI is InChI=1S/C20H26N7O4/c28-19(15-3-1-13(2-4-15)9-25-12-21-22-23-25)24-8-14-7-16(11-24)17-5-6-18(27(30)31)20(29)26(17)10-14/h5-6,12-16,30H,1-4,7-11H2/q-1/t13?,14-,15?,16-/m1/s1.

What are the key properties of (1R,9R)-5-[hydroxy(oxido)amino]-11-[4-(tetrazol-1-ylmethyl)cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9R)-5-[hydroxy(oxido)amino]-11-[4-(tetrazol-1-ylmethyl)cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 428.47 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-5-[hydroxy(oxido)amino]-11-[4-(tetrazol-1-ylmethyl)cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163118072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).