dipropan-2-yl (10aS)-2,6,7,8,9,10-hexahydro-1H-pyrido[1,2-a]azepine-3,10a-dicarboxylate

C18H29NO4 — CID 101137448

IUPACdipropan-2-yl (10aS)-2,6,7,8,9,10-hexahydro-1H-pyrido[1,2-a]azepine-3,10a-dicarboxylate
SMILESCC(C)OC(=O)C1=CN2CCCCC[C@@]2(C(=O)OC(C)C)CC1
InChIInChI=1S/C18H29NO4/c1-13(2)22-16(20)15-8-10-18(17(21)23-14(3)4)9-6-5-7-11-19(18)12-15/h12-14H,5-11H2,1-4H3/t18-/m0/s1
InChIKeyIOXPXERHQGYOKA-SFHVURJKSA-N
MW323.43 g/mol
LogP3.18
Rot. Bonds4

About dipropan-2-yl (10aS)-2,6,7,8,9,10-hexahydro-1H-pyrido[1,2-a]azepine-3,10a-dicarboxylate

dipropan-2-yl (10aS)-2,6,7,8,9,10-hexahydro-1H-pyrido[1,2-a]azepine-3,10a-dicarboxylate (PubChem CID 101137448) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is dipropan-2-yl (10aS)-2,6,7,8,9,10-hexahydro-1H-pyrido[1,2-a]azepine-3,10a-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (10aS)-2,6,7,8,9,10-hexahydro-1H-pyrido[1,2-a]azepine-3,10a-dicarboxylate
PubChem CID101137448
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Namedipropan-2-yl (10aS)-2,6,7,8,9,10-hexahydro-1H-pyrido[1,2-a]azepine-3,10a-dicarboxylate
SMILESCC(C)OC(=O)C1=CN2CCCCC[C@@]2(C(=O)OC(C)C)CC1
InChIInChI=1S/C18H29NO4/c1-13(2)22-16(20)15-8-10-18(17(21)23-14(3)4)9-6-5-7-11-19(18)12-15/h12-14H,5-11H2,1-4H3/t18-/m0/s1
InChIKeyIOXPXERHQGYOKA-SFHVURJKSA-N
XLogP3.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dipropan-2-yl (10aS)-2,6,7,8,9,10-hexahydro-1H-pyrido[1,2-a]azepine-3,10a-dicarboxylate with MolForge

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Related Compounds

dipropan-2-yl (8aS)-2,3,7,8-tetrahydro-1H-indolizine-6,8a-dicarboxylate
CID 101137472
dipropan-2-yl 2,6,7,8,9,10-hexahydro-1H-pyrido[1,2-a]azepine-3,10a-dicarboxylate
CID 10990936
dipropan-2-yl 2,3,7,8-tetrahydro-1H-indolizine-6,8a-dicarboxylate
CID 11033764
Dipropan-2-yl 1,2,6,7,8,9-hexahydroquinolizine-3,9a-dicarboxylate
CID 11045085
dipropan-2-yl (10aR)-2,6,7,8,9,10-hexahydro-1H-pyrido[1,2-a]azepine-3,10a-dicarboxylate
CID 101137449
dipropan-2-yl (8aR)-2,3,7,8-tetrahydro-1H-indolizine-6,8a-dicarboxylate
CID 101137473
dipropan-2-yl (9aS)-1,2,6,7,8,9-hexahydroquinolizine-3,9a-dicarboxylate
CID 101137474
dipropan-2-yl (9aR)-1,2,6,7,8,9-hexahydroquinolizine-3,9a-dicarboxylate
CID 101137475

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (10aS)-2,6,7,8,9,10-hexahydro-1H-pyrido[1,2-a]azepine-3,10a-dicarboxylate?
The IUPAC name of dipropan-2-yl (10aS)-2,6,7,8,9,10-hexahydro-1H-pyrido[1,2-a]azepine-3,10a-dicarboxylate (CID 101137448) is dipropan-2-yl (10aS)-2,6,7,8,9,10-hexahydro-1H-pyrido[1,2-a]azepine-3,10a-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (10aS)-2,6,7,8,9,10-hexahydro-1H-pyrido[1,2-a]azepine-3,10a-dicarboxylate?
The canonical SMILES for dipropan-2-yl (10aS)-2,6,7,8,9,10-hexahydro-1H-pyrido[1,2-a]azepine-3,10a-dicarboxylate is CC(C)OC(=O)C1=CN2CCCCC[C@@]2(C(=O)OC(C)C)CC1.
What is the InChIKey of dipropan-2-yl (10aS)-2,6,7,8,9,10-hexahydro-1H-pyrido[1,2-a]azepine-3,10a-dicarboxylate?
The InChIKey is IOXPXERHQGYOKA-SFHVURJKSA-N. The full InChI is InChI=1S/C18H29NO4/c1-13(2)22-16(20)15-8-10-18(17(21)23-14(3)4)9-6-5-7-11-19(18)12-15/h12-14H,5-11H2,1-4H3/t18-/m0/s1.
What are the key properties of dipropan-2-yl (10aS)-2,6,7,8,9,10-hexahydro-1H-pyrido[1,2-a]azepine-3,10a-dicarboxylate?
dipropan-2-yl (10aS)-2,6,7,8,9,10-hexahydro-1H-pyrido[1,2-a]azepine-3,10a-dicarboxylate has a molecular weight of 323.43 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (10aS)-2,6,7,8,9,10-hexahydro-1H-pyrido[1,2-a]azepine-3,10a-dicarboxylate is sourced from PubChem (CID 101137448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).