(5aS,9aR)-1-(2-methoxyethyl)-7-[(1-propylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one

C19H32N4O2 — CID 110124771

IUPAC(5aS,9aR)-1-(2-methoxyethyl)-7-[(1-propylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
SMILESCCCn1cc(CN2CC[C@@H]3[C@@H](CCCC(=O)N3CCOC)C2)cn1
InChIInChI=1S/C19H32N4O2/c1-3-8-22-14-16(12-20-22)13-21-9-7-18-17(15-21)5-4-6-19(24)23(18)10-11-25-2/h12,14,17-18H,3-11,13,15H2,1-2H3/t17-,18+/m0/s1
InChIKeyCSKRTZHNUFTYMS-ZWKOTPCHSA-N
MW348.49 g/mol
LogP2.14
Rot. Bonds7

About (5aS,9aR)-1-(2-methoxyethyl)-7-[(1-propylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one

(5aS,9aR)-1-(2-methoxyethyl)-7-[(1-propylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one (PubChem CID 110124771) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (5aS,9aR)-1-(2-methoxyethyl)-7-[(1-propylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one.

Molecular Properties

Compound Name(5aS,9aR)-1-(2-methoxyethyl)-7-[(1-propylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
PubChem CID110124771
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name(5aS,9aR)-1-(2-methoxyethyl)-7-[(1-propylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
SMILESCCCn1cc(CN2CC[C@@H]3[C@@H](CCCC(=O)N3CCOC)C2)cn1
InChIInChI=1S/C19H32N4O2/c1-3-8-22-14-16(12-20-22)13-21-9-7-18-17(15-21)5-4-6-19(24)23(18)10-11-25-2/h12,14,17-18H,3-11,13,15H2,1-2H3/t17-,18+/m0/s1
InChIKeyCSKRTZHNUFTYMS-ZWKOTPCHSA-N
XLogP2.14
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aS,9aR)-1-(2-methoxyethyl)-7-[(1-propylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-1-(2-methoxyethyl)-7-[(1-propylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The IUPAC name of (5aS,9aR)-1-(2-methoxyethyl)-7-[(1-propylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one (CID 110124771) is (5aS,9aR)-1-(2-methoxyethyl)-7-[(1-propylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one.
What is the SMILES notation for (5aS,9aR)-1-(2-methoxyethyl)-7-[(1-propylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The canonical SMILES for (5aS,9aR)-1-(2-methoxyethyl)-7-[(1-propylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one is CCCn1cc(CN2CC[C@@H]3[C@@H](CCCC(=O)N3CCOC)C2)cn1.
What is the InChIKey of (5aS,9aR)-1-(2-methoxyethyl)-7-[(1-propylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The InChIKey is CSKRTZHNUFTYMS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-3-8-22-14-16(12-20-22)13-21-9-7-18-17(15-21)5-4-6-19(24)23(18)10-11-25-2/h12,14,17-18H,3-11,13,15H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (5aS,9aR)-1-(2-methoxyethyl)-7-[(1-propylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
(5aS,9aR)-1-(2-methoxyethyl)-7-[(1-propylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one has a molecular weight of 348.49 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-1-(2-methoxyethyl)-7-[(1-propylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one is sourced from PubChem (CID 110124771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).