ethyl (3aS,8aS)-2-propan-2-yl-5-(pyridine-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate

C20H29N3O3 — CID 124822328

IUPACethyl (3aS,8aS)-2-propan-2-yl-5-(pyridine-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@@]12CCCN(C(=O)c3cccnc3)C[C@@H]1CN(C(C)C)C2
InChIInChI=1S/C20H29N3O3/c1-4-26-19(25)20-8-6-10-22(18(24)16-7-5-9-21-11-16)12-17(20)13-23(14-20)15(2)3/h5,7,9,11,15,17H,4,6,8,10,12-14H2,1-3H3/t17-,20-/m1/s1
InChIKeyQTQSGIKOMBXGJH-YLJYHZDGSA-N
MW359.47 g/mol
LogP2.21
Rot. Bonds4

About ethyl (3aS,8aS)-2-propan-2-yl-5-(pyridine-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate

ethyl (3aS,8aS)-2-propan-2-yl-5-(pyridine-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (PubChem CID 124822328) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is ethyl (3aS,8aS)-2-propan-2-yl-5-(pyridine-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,8aS)-2-propan-2-yl-5-(pyridine-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
PubChem CID124822328
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Nameethyl (3aS,8aS)-2-propan-2-yl-5-(pyridine-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@@]12CCCN(C(=O)c3cccnc3)C[C@@H]1CN(C(C)C)C2
InChIInChI=1S/C20H29N3O3/c1-4-26-19(25)20-8-6-10-22(18(24)16-7-5-9-21-11-16)12-17(20)13-23(14-20)15(2)3/h5,7,9,11,15,17H,4,6,8,10,12-14H2,1-3H3/t17-,20-/m1/s1
InChIKeyQTQSGIKOMBXGJH-YLJYHZDGSA-N
XLogP2.21
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3aS,8aS)-2-propan-2-yl-5-(pyridine-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate with MolForge

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Related Compounds

ethyl (3aR,8aR)-2-propan-2-yl-5-(pyridine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378659
ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyridazine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 155833084
ethyl (3aR,8aR)-2-acetyl-5-(furan-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97403947
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate
CID 26331861
(3aR,8aR)-N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97378895
2-azaspiro[5.5]undecan-2-yl(pyridin-3-yl)methanone
CID 54582941
(3-hydroxy-3-methylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 115875110
ethyl 1-(pyridine-3-carbonyl)piperidine-4-carboxylate
CID 2303084
[3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 63392979
(3-hydroxy-4,4-dimethylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 115269846
[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 95292486
(2-methylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone
CID 131638627

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,8aS)-2-propan-2-yl-5-(pyridine-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The IUPAC name of ethyl (3aS,8aS)-2-propan-2-yl-5-(pyridine-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (CID 124822328) is ethyl (3aS,8aS)-2-propan-2-yl-5-(pyridine-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.
What is the SMILES notation for ethyl (3aS,8aS)-2-propan-2-yl-5-(pyridine-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The canonical SMILES for ethyl (3aS,8aS)-2-propan-2-yl-5-(pyridine-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is CCOC(=O)[C@@]12CCCN(C(=O)c3cccnc3)C[C@@H]1CN(C(C)C)C2.
What is the InChIKey of ethyl (3aS,8aS)-2-propan-2-yl-5-(pyridine-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The InChIKey is QTQSGIKOMBXGJH-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-4-26-19(25)20-8-6-10-22(18(24)16-7-5-9-21-11-16)12-17(20)13-23(14-20)15(2)3/h5,7,9,11,15,17H,4,6,8,10,12-14H2,1-3H3/t17-,20-/m1/s1.
What are the key properties of ethyl (3aS,8aS)-2-propan-2-yl-5-(pyridine-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
ethyl (3aS,8aS)-2-propan-2-yl-5-(pyridine-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8aS)-2-propan-2-yl-5-(pyridine-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is sourced from PubChem (CID 124822328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).