methyl 5-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate

C19H23N3O3 — CID 97275095

IUPACmethyl 5-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1n[nH]c2c1CN(C[C@@H]1CCOc3ccccc3C1)CC2
InChIInChI=1S/C19H23N3O3/c1-24-19(23)18-15-12-22(8-6-16(15)20-21-18)11-13-7-9-25-17-5-3-2-4-14(17)10-13/h2-5,13H,6-12H2,1H3,(H,20,21)/t13-/m1/s1
InChIKeyRLOAMCPVERPXRD-CYBMUJFWSA-N
MW341.41 g/mol
LogP2.20
Rot. Bonds3

About methyl 5-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate

methyl 5-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 97275095) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 5-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID97275095
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Namemethyl 5-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1n[nH]c2c1CN(C[C@@H]1CCOc3ccccc3C1)CC2
InChIInChI=1S/C19H23N3O3/c1-24-19(23)18-15-12-22(8-6-16(15)20-21-18)11-13-7-9-25-17-5-3-2-4-14(17)10-13/h2-5,13H,6-12H2,1H3,(H,20,21)/t13-/m1/s1
InChIKeyRLOAMCPVERPXRD-CYBMUJFWSA-N
XLogP2.20
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

N,N-dimethyl-5-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 97285403
1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone
CID 97281274
3-[4-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]propanamide
CID 97273648
1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
CID 72854815
N,N,2-trimethyl-7-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
CID 72911547
1-pyrrolidin-1-yl-2-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone
CID 97280722
1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
CID 72905849
1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine
CID 97269079
N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 134099257
4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine
CID 97284836
methyl 5-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 146040773
8-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 97278271

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate (CID 97275095) is methyl 5-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate is COC(=O)c1n[nH]c2c1CN(C[C@@H]1CCOc3ccccc3C1)CC2.
What is the InChIKey of methyl 5-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is RLOAMCPVERPXRD-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-24-19(23)18-15-12-22(8-6-16(15)20-21-18)11-13-7-9-25-17-5-3-2-4-14(17)10-13/h2-5,13H,6-12H2,1H3,(H,20,21)/t13-/m1/s1.
What are the key properties of methyl 5-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
methyl 5-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 97275095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).