(5S,7R)-N'-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(5-methyltetrazol-2-yl)adamantane-1-carbohydrazide

C25H31N7O3 — CID 98310693

IUPAC(5S,7R)-N'-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(5-methyltetrazol-2-yl)adamantane-1-carbohydrazide
SMILESCc1nnn(C23C[C@@H]4C[C@@H](CC(C(=O)NN[C@@H]5CC(=O)N(c6cccc(C)c6C)C5=O)(C4)C2)C3)n1
InChIInChI=1S/C25H31N7O3/c1-14-5-4-6-20(15(14)2)31-21(33)8-19(22(31)34)27-28-23(35)24-9-17-7-18(10-24)12-25(11-17,13-24)32-29-16(3)26-30-32/h4-6,17-19,27H,7-13H2,1-3H3,(H,28,35)/t17-,18+,19-,24?,25?/m1/s1
InChIKeyBCMSYQAJNURIKK-PCKLHMSXSA-N
MW477.57 g/mol
LogP1.85
Rot. Bonds5

About (5S,7R)-N'-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(5-methyltetrazol-2-yl)adamantane-1-carbohydrazide

(5S,7R)-N'-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(5-methyltetrazol-2-yl)adamantane-1-carbohydrazide (PubChem CID 98310693) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is (5S,7R)-N'-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(5-methyltetrazol-2-yl)adamantane-1-carbohydrazide.

Molecular Properties

Compound Name(5S,7R)-N'-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(5-methyltetrazol-2-yl)adamantane-1-carbohydrazide
PubChem CID98310693
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name(5S,7R)-N'-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(5-methyltetrazol-2-yl)adamantane-1-carbohydrazide
SMILESCc1nnn(C23C[C@@H]4C[C@@H](CC(C(=O)NN[C@@H]5CC(=O)N(c6cccc(C)c6C)C5=O)(C4)C2)C3)n1
InChIInChI=1S/C25H31N7O3/c1-14-5-4-6-20(15(14)2)31-21(33)8-19(22(31)34)27-28-23(35)24-9-17-7-18(10-24)12-25(11-17,13-24)32-29-16(3)26-30-32/h4-6,17-19,27H,7-13H2,1-3H3,(H,28,35)/t17-,18+,19-,24?,25?/m1/s1
InChIKeyBCMSYQAJNURIKK-PCKLHMSXSA-N
XLogP1.85
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5R,7R)-3-(5-methyltetrazol-2-yl)adamantane-1-carboxylic acid
CID 98042925
4-(aminomethyl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]benzamide
CID 122566237
3-(cyclopropylamino)-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione
CID 71670678
(3R)-1-(2,3-dimethylphenyl)-3-(2-methylanilino)pyrrolidine-2,5-dione
CID 51859892
N-(2-methylphenyl)-3-[[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]amino]propanamide
CID 98342898
2-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 27404765
(3R)-3-(2-chloroanilino)-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione
CID 98187931
(3S)-1-(2,3-dimethylphenyl)-3-(2-ethylanilino)pyrrolidine-2,5-dione
CID 98187918
2-(1-methylpyrrol-3-yl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]acetamide
CID 45247652
3,4-dimethoxy-N'-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 2119915
(2S)-N-cyclopentyl-2-[[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]amino]propanamide
CID 98304197
N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide
CID 131911686

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-N'-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(5-methyltetrazol-2-yl)adamantane-1-carbohydrazide?
The IUPAC name of (5S,7R)-N'-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(5-methyltetrazol-2-yl)adamantane-1-carbohydrazide (CID 98310693) is (5S,7R)-N'-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(5-methyltetrazol-2-yl)adamantane-1-carbohydrazide.
What is the SMILES notation for (5S,7R)-N'-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(5-methyltetrazol-2-yl)adamantane-1-carbohydrazide?
The canonical SMILES for (5S,7R)-N'-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(5-methyltetrazol-2-yl)adamantane-1-carbohydrazide is Cc1nnn(C23C[C@@H]4C[C@@H](CC(C(=O)NN[C@@H]5CC(=O)N(c6cccc(C)c6C)C5=O)(C4)C2)C3)n1.
What is the InChIKey of (5S,7R)-N'-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(5-methyltetrazol-2-yl)adamantane-1-carbohydrazide?
The InChIKey is BCMSYQAJNURIKK-PCKLHMSXSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-14-5-4-6-20(15(14)2)31-21(33)8-19(22(31)34)27-28-23(35)24-9-17-7-18(10-24)12-25(11-17,13-24)32-29-16(3)26-30-32/h4-6,17-19,27H,7-13H2,1-3H3,(H,28,35)/t17-,18+,19-,24?,25?/m1/s1.
What are the key properties of (5S,7R)-N'-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(5-methyltetrazol-2-yl)adamantane-1-carbohydrazide?
(5S,7R)-N'-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(5-methyltetrazol-2-yl)adamantane-1-carbohydrazide has a molecular weight of 477.57 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N'-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(5-methyltetrazol-2-yl)adamantane-1-carbohydrazide is sourced from PubChem (CID 98310693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).