3-[(5aS,8aS)-7-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanamide

C19H31N5O2 — CID 92603331

IUPAC3-[(5aS,8aS)-7-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanamide
SMILESCc1cc(C)n(CCC(=O)N2C[C@@H]3CCCCN(CCC(N)=O)[C@@H]3C2)n1
InChIInChI=1S/C19H31N5O2/c1-14-11-15(2)24(21-14)10-7-19(26)23-12-16-5-3-4-8-22(17(16)13-23)9-6-18(20)25/h11,16-17H,3-10,12-13H2,1-2H3,(H2,20,25)/t16-,17+/m0/s1
InChIKeyPMUVNTULDQQDMN-DLBZAZTESA-N
MW361.49 g/mol
LogP1.08
Rot. Bonds6

About 3-[(5aS,8aS)-7-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanamide

3-[(5aS,8aS)-7-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanamide (PubChem CID 92603331) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 3-[(5aS,8aS)-7-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanamide.

Molecular Properties

Compound Name3-[(5aS,8aS)-7-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanamide
PubChem CID92603331
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name3-[(5aS,8aS)-7-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanamide
SMILESCc1cc(C)n(CCC(=O)N2C[C@@H]3CCCCN(CCC(N)=O)[C@@H]3C2)n1
InChIInChI=1S/C19H31N5O2/c1-14-11-15(2)24(21-14)10-7-19(26)23-12-16-5-3-4-8-22(17(16)13-23)9-6-18(20)25/h11,16-17H,3-10,12-13H2,1-2H3,(H2,20,25)/t16-,17+/m0/s1
InChIKeyPMUVNTULDQQDMN-DLBZAZTESA-N
XLogP1.08
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(5aS,8aS)-7-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,9R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195007
4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one
CID 110108127
3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
CID 95759339
3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
CID 95759341
3-(3,5-dimethylpyrazol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 54878873
3-(3,5-dimethylpyrazol-1-yl)-1-[3-(1-hydroxycyclopropyl)piperidin-1-yl]propan-1-one
CID 138381261
3-(3,5-dimethylpyrazol-1-yl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 115775184
2-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl]acetic acid
CID 79612728
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 72870637
3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66262558
1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methylpiperidine-2-carboxylic acid
CID 107069848
(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-3-carboxamide
CID 94486409

Frequently Asked Questions

What is the IUPAC name of 3-[(5aS,8aS)-7-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanamide?
The IUPAC name of 3-[(5aS,8aS)-7-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanamide (CID 92603331) is 3-[(5aS,8aS)-7-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanamide.
What is the SMILES notation for 3-[(5aS,8aS)-7-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanamide?
The canonical SMILES for 3-[(5aS,8aS)-7-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanamide is Cc1cc(C)n(CCC(=O)N2C[C@@H]3CCCCN(CCC(N)=O)[C@@H]3C2)n1.
What is the InChIKey of 3-[(5aS,8aS)-7-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanamide?
The InChIKey is PMUVNTULDQQDMN-DLBZAZTESA-N. The full InChI is InChI=1S/C19H31N5O2/c1-14-11-15(2)24(21-14)10-7-19(26)23-12-16-5-3-4-8-22(17(16)13-23)9-6-18(20)25/h11,16-17H,3-10,12-13H2,1-2H3,(H2,20,25)/t16-,17+/m0/s1.
What are the key properties of 3-[(5aS,8aS)-7-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanamide?
3-[(5aS,8aS)-7-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanamide has a molecular weight of 361.49 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5aS,8aS)-7-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanamide is sourced from PubChem (CID 92603331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).