N-[(1-butylpiperidin-4-yl)methyl]-7-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide

C22H31N3O3 — CID 73354085

IUPACN-[(1-butylpiperidin-4-yl)methyl]-7-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide
SMILESCCCCN1CCC(CNC(=O)c2c3n(c4cc(O)ccc24)CCCO3)CC1
InChIInChI=1S/C22H31N3O3/c1-2-3-9-24-11-7-16(8-12-24)15-23-21(27)20-18-6-5-17(26)14-19(18)25-10-4-13-28-22(20)25/h5-6,14,16,26H,2-4,7-13,15H2,1H3,(H,23,27)
InChIKeyBBTVQUWEONDCQJ-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.37
Rot. Bonds6

About N-[(1-butylpiperidin-4-yl)methyl]-7-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide

N-[(1-butylpiperidin-4-yl)methyl]-7-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide (PubChem CID 73354085) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[(1-butylpiperidin-4-yl)methyl]-7-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide.

Molecular Properties

Compound NameN-[(1-butylpiperidin-4-yl)methyl]-7-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide
PubChem CID73354085
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC NameN-[(1-butylpiperidin-4-yl)methyl]-7-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide
SMILESCCCCN1CCC(CNC(=O)c2c3n(c4cc(O)ccc24)CCCO3)CC1
InChIInChI=1S/C22H31N3O3/c1-2-3-9-24-11-7-16(8-12-24)15-23-21(27)20-18-6-5-17(26)14-19(18)25-10-4-13-28-22(20)25/h5-6,14,16,26H,2-4,7-13,15H2,1H3,(H,23,27)
InChIKeyBBTVQUWEONDCQJ-UHFFFAOYSA-N
XLogP3.37
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-butylpiperidin-4-yl)methyl]-7-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide?
The IUPAC name of N-[(1-butylpiperidin-4-yl)methyl]-7-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide (CID 73354085) is N-[(1-butylpiperidin-4-yl)methyl]-7-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide.
What is the SMILES notation for N-[(1-butylpiperidin-4-yl)methyl]-7-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide?
The canonical SMILES for N-[(1-butylpiperidin-4-yl)methyl]-7-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide is CCCCN1CCC(CNC(=O)c2c3n(c4cc(O)ccc24)CCCO3)CC1.
What is the InChIKey of N-[(1-butylpiperidin-4-yl)methyl]-7-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide?
The InChIKey is BBTVQUWEONDCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-2-3-9-24-11-7-16(8-12-24)15-23-21(27)20-18-6-5-17(26)14-19(18)25-10-4-13-28-22(20)25/h5-6,14,16,26H,2-4,7-13,15H2,1H3,(H,23,27).
What are the key properties of N-[(1-butylpiperidin-4-yl)methyl]-7-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide?
N-[(1-butylpiperidin-4-yl)methyl]-7-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-butylpiperidin-4-yl)methyl]-7-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide is sourced from PubChem (CID 73354085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).