(5S,7R)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide

C25H35N5O3 — CID 26869901

IUPAC(5S,7R)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESC[C@H](NC(=O)C12C[C@H]3C[C@@H](C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H35N5O3/c1-15(23-6-16-2-17(7-23)4-18(3-16)8-23)27-21(31)24-9-19-5-20(10-24)12-25(11-19,13-24)29-14-26-22(28-29)30(32)33/h14-20H,2-13H2,1H3,(H,27,31)/t15-,16?,17?,18?,19-,20+,23?,24?,25?/m0/s1
InChIKeyTWFZCPMDEYULGJ-ICHXAVIJSA-N
MW453.59 g/mol
LogP4.20
Rot. Bonds5

About (5S,7R)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide

(5S,7R)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide (PubChem CID 26869901) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is (5S,7R)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
PubChem CID26869901
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name(5S,7R)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESC[C@H](NC(=O)C12C[C@H]3C[C@@H](C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H35N5O3/c1-15(23-6-16-2-17(7-23)4-18(3-16)8-23)27-21(31)24-9-19-5-20(10-24)12-25(11-19,13-24)29-14-26-22(28-29)30(32)33/h14-20H,2-13H2,1H3,(H,27,31)/t15-,16?,17?,18?,19-,20+,23?,24?,25?/m0/s1
InChIKeyTWFZCPMDEYULGJ-ICHXAVIJSA-N
XLogP4.20
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.20
H-Bond Donors ≤ 51
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 (5S,7R)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide (CID 26869901) is (5S,7R)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide is C[C@H](NC(=O)C12C[C@H]3C[C@@H](C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (5S,7R)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The InChIKey is TWFZCPMDEYULGJ-ICHXAVIJSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-15(23-6-16-2-17(7-23)4-18(3-16)8-23)27-21(31)24-9-19-5-20(10-24)12-25(11-19,13-24)29-14-26-22(28-29)30(32)33/h14-20H,2-13H2,1H3,(H,27,31)/t15-,16?,17?,18?,19-,20+,23?,24?,25?/m0/s1.
What are the key properties of (5S,7R)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
(5S,7R)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide is sourced from PubChem (CID 26869901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).