N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1H-indol-3-yl)propanamide

C21H27N3O2 — CID 155508216

IUPACN-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1H-indol-3-yl)propanamide
SMILESO=C(CCc1c[nH]c2ccccc12)N[C@H]1C[C@H]2CO[C@@H](C3CC3)CN2C1
InChIInChI=1S/C21H27N3O2/c25-21(8-7-15-10-22-19-4-2-1-3-18(15)19)23-16-9-17-13-26-20(14-5-6-14)12-24(17)11-16/h1-4,10,14,16-17,20,22H,5-9,11-13H2,(H,23,25)/t16-,17-,20+/m0/s1
InChIKeyPKZJEYXJZBUDNE-ABSDTBQOSA-N
MW353.47 g/mol
LogP2.47
Rot. Bonds5

About N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1H-indol-3-yl)propanamide

N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1H-indol-3-yl)propanamide (PubChem CID 155508216) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1H-indol-3-yl)propanamide
PubChem CID155508216
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1H-indol-3-yl)propanamide
SMILESO=C(CCc1c[nH]c2ccccc12)N[C@H]1C[C@H]2CO[C@@H](C3CC3)CN2C1
InChIInChI=1S/C21H27N3O2/c25-21(8-7-15-10-22-19-4-2-1-3-18(15)19)23-16-9-17-13-26-20(14-5-6-14)12-24(17)11-16/h1-4,10,14,16-17,20,22H,5-9,11-13H2,(H,23,25)/t16-,17-,20+/m0/s1
InChIKeyPKZJEYXJZBUDNE-ABSDTBQOSA-N
XLogP2.47
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1H-indol-3-yl)propanamide with MolForge

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Related Compounds

acetic acid;(2R)-N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-indol-3-yl)propanamide
CID 155940970
3-(1H-indol-3-yl)-N-(2-methylpiperidin-4-yl)propanamide
CID 106995348
3-(1H-indol-3-yl)-N-(3-methylcyclohexyl)propanamide
CID 43420888
N-cyclopropyl-4-(1H-indol-3-yl)butanamide
CID 729220
3-(1H-indol-3-yl)-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]propanamide
CID 91765115
N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(1H-indol-3-yl)propanamide
CID 50976722
N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(5-methylpyrazol-1-yl)propanamide
CID 155498809
cis-(1R,3S)-3-[4-(1H-indol-3-yl)butanoylamino]cyclopentane-1-carboxylic acid
CID 120679084
3-(1H-indol-3-yl)-N-(1-oxaspiro[4.5]decan-3-yl)propanamide
CID 91833615
4-(1H-indol-3-yl)-N-[(3R)-pyrrolidin-3-yl]butanamide
CID 79688237
3-(1H-indol-3-yl)-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)propanamide;hydrochloride
CID 154901497
N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(2-oxopyrimidin-1-yl)acetamide
CID 155917085

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1H-indol-3-yl)propanamide (CID 155508216) is N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1H-indol-3-yl)propanamide is O=C(CCc1c[nH]c2ccccc12)N[C@H]1C[C@H]2CO[C@@H](C3CC3)CN2C1.
What is the InChIKey of N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is PKZJEYXJZBUDNE-ABSDTBQOSA-N. The full InChI is InChI=1S/C21H27N3O2/c25-21(8-7-15-10-22-19-4-2-1-3-18(15)19)23-16-9-17-13-26-20(14-5-6-14)12-24(17)11-16/h1-4,10,14,16-17,20,22H,5-9,11-13H2,(H,23,25)/t16-,17-,20+/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1H-indol-3-yl)propanamide?
N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 353.47 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 155508216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).