(1R,14S,15R)-25-methyl-6-nitro-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride

C24H24ClN3O4 — CID 71452968

IUPAC(1R,14S,15R)-25-methyl-6-nitro-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride
SMILESCN1CC[C@]23Cc4nc5c([N+](=O)[O-])cccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIInChI=1S/C24H23N3O4.ClH/c1-26-8-7-23-13-19-16(9-15-3-2-4-20(27(30)31)22(15)25-19)12-24(23,29)21(26)10-14-5-6-17(28)11-18(14)23;/h2-6,9,11,21,28-29H,7-8,10,12-13H2,1H3;1H/t21-,23-,24-;/m1./s1
InChIKeyLHZLWJPJVCNYRD-BGPJRJNSSA-N
MW453.93 g/mol
LogP3.30
Rot. Bonds1

About (1R,14S,15R)-25-methyl-6-nitro-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride

(1R,14S,15R)-25-methyl-6-nitro-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride (PubChem CID 71452968) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is (1R,14S,15R)-25-methyl-6-nitro-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride.

Molecular Properties

Compound Name(1R,14S,15R)-25-methyl-6-nitro-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride
PubChem CID71452968
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Name(1R,14S,15R)-25-methyl-6-nitro-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride
SMILESCN1CC[C@]23Cc4nc5c([N+](=O)[O-])cccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIInChI=1S/C24H23N3O4.ClH/c1-26-8-7-23-13-19-16(9-15-3-2-4-20(27(30)31)22(15)25-19)12-24(23,29)21(26)10-14-5-6-17(28)11-18(14)23;/h2-6,9,11,21,28-29H,7-8,10,12-13H2,1H3;1H/t21-,23-,24-;/m1./s1
InChIKeyLHZLWJPJVCNYRD-BGPJRJNSSA-N
XLogP3.30
TPSA99.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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,14S,15R)-25-methyl-6-nitro-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride?
The IUPAC name of (1R,14S,15R)-25-methyl-6-nitro-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride (CID 71452968) is (1R,14S,15R)-25-methyl-6-nitro-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride.
What is the SMILES notation for (1R,14S,15R)-25-methyl-6-nitro-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride?
The canonical SMILES for (1R,14S,15R)-25-methyl-6-nitro-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride is CN1CC[C@]23Cc4nc5c([N+](=O)[O-])cccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.
What is the InChIKey of (1R,14S,15R)-25-methyl-6-nitro-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride?
The InChIKey is LHZLWJPJVCNYRD-BGPJRJNSSA-N. The full InChI is InChI=1S/C24H23N3O4.ClH/c1-26-8-7-23-13-19-16(9-15-3-2-4-20(27(30)31)22(15)25-19)12-24(23,29)21(26)10-14-5-6-17(28)11-18(14)23;/h2-6,9,11,21,28-29H,7-8,10,12-13H2,1H3;1H/t21-,23-,24-;/m1./s1.
What are the key properties of (1R,14S,15R)-25-methyl-6-nitro-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride?
(1R,14S,15R)-25-methyl-6-nitro-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride has a molecular weight of 453.93 g/mol, XLogP of 3.30, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14S,15R)-25-methyl-6-nitro-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride is sourced from PubChem (CID 71452968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).