(1S,9S,10R)-17-[2-(4-nitrophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

C24H28N2O3 — CID 6916693

IUPAC(1S,9S,10R)-17-[2-(4-nitrophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILESO=[N+]([O-])c1ccc(CCN2CC[C@@]34CCCC[C@H]3[C@@H]2Cc2ccc(O)cc24)cc1
InChIInChI=1S/C24H28N2O3/c27-20-9-6-18-15-23-21-3-1-2-11-24(21,22(18)16-20)12-14-25(23)13-10-17-4-7-19(8-5-17)26(28)29/h4-9,16,21,23,27H,1-3,10-15H2/t21-,23-,24-/m0/s1
InChIKeyNIENDUOHKDZZMH-XWGVYQGASA-N
MW392.50 g/mol
LogP4.60
Rot. Bonds4

About (1S,9S,10R)-17-[2-(4-nitrophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

(1S,9S,10R)-17-[2-(4-nitrophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (PubChem CID 6916693) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (1S,9S,10R)-17-[2-(4-nitrophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1S,9S,10R)-17-[2-(4-nitrophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
PubChem CID6916693
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(1S,9S,10R)-17-[2-(4-nitrophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILESO=[N+]([O-])c1ccc(CCN2CC[C@@]34CCCC[C@H]3[C@@H]2Cc2ccc(O)cc24)cc1
InChIInChI=1S/C24H28N2O3/c27-20-9-6-18-15-23-21-3-1-2-11-24(21,22(18)16-20)12-14-25(23)13-10-17-4-7-19(8-5-17)26(28)29/h4-9,16,21,23,27H,1-3,10-15H2/t21-,23-,24-/m0/s1
InChIKeyNIENDUOHKDZZMH-XWGVYQGASA-N
XLogP4.60
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(1S,9S,10R)-17-[2-(4-methylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride
CID 6916727
(1R,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5486124
(1S,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 22525276
(1S,9R,10R)-17-[2-(1,3-benzodioxol-5-yl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 23307183
(1S,9S,10R)-17-propyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6916720
(2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9S,10R)-17-(2-pyridin-4-ylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 3047713
(2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5486123
(1R,9S,10R)-17-[2-(3,4,5-trimethoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 3047863
(1S,9S,10R)-17-(3-methylbutyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6916395
2-bromo-N-[4-[3-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]propyl]phenyl]acetamide
CID 90678756
(1S,9R,10R)-4-methoxy-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 22525245
18-(5-nitro-2-pyridinyl)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-4-ol
CID 142400050

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10R)-17-[2-(4-nitrophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The IUPAC name of (1S,9S,10R)-17-[2-(4-nitrophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (CID 6916693) is (1S,9S,10R)-17-[2-(4-nitrophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1S,9S,10R)-17-[2-(4-nitrophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1S,9S,10R)-17-[2-(4-nitrophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is O=[N+]([O-])c1ccc(CCN2CC[C@@]34CCCC[C@H]3[C@@H]2Cc2ccc(O)cc24)cc1.
What is the InChIKey of (1S,9S,10R)-17-[2-(4-nitrophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The InChIKey is NIENDUOHKDZZMH-XWGVYQGASA-N. The full InChI is InChI=1S/C24H28N2O3/c27-20-9-6-18-15-23-21-3-1-2-11-24(21,22(18)16-20)12-14-25(23)13-10-17-4-7-19(8-5-17)26(28)29/h4-9,16,21,23,27H,1-3,10-15H2/t21-,23-,24-/m0/s1.
What are the key properties of (1S,9S,10R)-17-[2-(4-nitrophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
(1S,9S,10R)-17-[2-(4-nitrophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol has a molecular weight of 392.50 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10R)-17-[2-(4-nitrophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 6916693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).