(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]propanamide

C24H32N4O3 — CID 124817974

IUPAC(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]propanamide
SMILESCc1cc(C)n(C[C@H](C)C(=O)N[C@@H]2C[C@]3(CCC(=O)N(C)CC3)Oc3ccccc32)n1
InChIInChI=1S/C24H32N4O3/c1-16(15-28-18(3)13-17(2)26-28)23(30)25-20-14-24(10-9-22(29)27(4)12-11-24)31-21-8-6-5-7-19(20)21/h5-8,13,16,20H,9-12,14-15H2,1-4H3,(H,25,30)/t16-,20+,24+/m0/s1
InChIKeyMNXHWOZKCJPKTQ-LZBHBKQYSA-N
MW424.55 g/mol
LogP3.16
Rot. Bonds4

About (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]propanamide

(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]propanamide (PubChem CID 124817974) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]propanamide
PubChem CID124817974
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]propanamide
SMILESCc1cc(C)n(C[C@H](C)C(=O)N[C@@H]2C[C@]3(CCC(=O)N(C)CC3)Oc3ccccc32)n1
InChIInChI=1S/C24H32N4O3/c1-16(15-28-18(3)13-17(2)26-28)23(30)25-20-14-24(10-9-22(29)27(4)12-11-24)31-21-8-6-5-7-19(20)21/h5-8,13,16,20H,9-12,14-15H2,1-4H3,(H,25,30)/t16-,20+,24+/m0/s1
InChIKeyMNXHWOZKCJPKTQ-LZBHBKQYSA-N
XLogP3.16
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(2S,4S)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]propanamide
CID 95794687
N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-2-pyridin-4-ylacetamide
CID 110212852
2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(2S,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide
CID 51596542
3,5-dimethyl-N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-oxazole-4-carboxamide
CID 110212861
4-chloro-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-1H-pyrazole-5-carboxamide
CID 51598875
N-methyl-N-[2-[(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)amino]-2-oxoethyl]furan-2-carboxamide
CID 110212869
(2R)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 92603462
2,5,7-trimethyl-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 112841011
N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-dimethylbenzimidazole-5-carboxamide
CID 110212914
N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-2-(tetrazol-1-yl)acetamide
CID 46961198
N-[(2S,4S)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-4-(1,2,4-triazol-1-yl)butanamide
CID 51595179
3,3,3-trifluoro-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)propanamide
CID 131643090

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]propanamide?
The IUPAC name of (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]propanamide (CID 124817974) is (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]propanamide.
What is the SMILES notation for (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]propanamide?
The canonical SMILES for (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]propanamide is Cc1cc(C)n(C[C@H](C)C(=O)N[C@@H]2C[C@]3(CCC(=O)N(C)CC3)Oc3ccccc32)n1.
What is the InChIKey of (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]propanamide?
The InChIKey is MNXHWOZKCJPKTQ-LZBHBKQYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-16(15-28-18(3)13-17(2)26-28)23(30)25-20-14-24(10-9-22(29)27(4)12-11-24)31-21-8-6-5-7-19(20)21/h5-8,13,16,20H,9-12,14-15H2,1-4H3,(H,25,30)/t16-,20+,24+/m0/s1.
What are the key properties of (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]propanamide?
(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]propanamide has a molecular weight of 424.55 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]propanamide is sourced from PubChem (CID 124817974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).