2-methyl-1-[(6S)-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one

C19H29N3O2 — CID 97492474

IUPAC2-methyl-1-[(6S)-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one
SMILESCc1cccc(CN2CCO[C@@]3(CCCN(C(=O)C(C)C)C3)C2)n1
InChIInChI=1S/C19H29N3O2/c1-15(2)18(23)22-9-5-8-19(14-22)13-21(10-11-24-19)12-17-7-4-6-16(3)20-17/h4,6-7,15H,5,8-14H2,1-3H3/t19-/m0/s1
InChIKeyQUSIRBICXBEPMR-IBGZPJMESA-N
MW331.46 g/mol
LogP2.24
Rot. Bonds3

About 2-methyl-1-[(6S)-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one

2-methyl-1-[(6S)-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one (PubChem CID 97492474) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-methyl-1-[(6S)-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(6S)-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one
PubChem CID97492474
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name2-methyl-1-[(6S)-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one
SMILESCc1cccc(CN2CCO[C@@]3(CCCN(C(=O)C(C)C)C3)C2)n1
InChIInChI=1S/C19H29N3O2/c1-15(2)18(23)22-9-5-8-19(14-22)13-21(10-11-24-19)12-17-7-4-6-16(3)20-17/h4,6-7,15H,5,8-14H2,1-3H3/t19-/m0/s1
InChIKeyQUSIRBICXBEPMR-IBGZPJMESA-N
XLogP2.24
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(6S)-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(6S)-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one (CID 97492474) is 2-methyl-1-[(6S)-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(6S)-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(6S)-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one is Cc1cccc(CN2CCO[C@@]3(CCCN(C(=O)C(C)C)C3)C2)n1.
What is the InChIKey of 2-methyl-1-[(6S)-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one?
The InChIKey is QUSIRBICXBEPMR-IBGZPJMESA-N. The full InChI is InChI=1S/C19H29N3O2/c1-15(2)18(23)22-9-5-8-19(14-22)13-21(10-11-24-19)12-17-7-4-6-16(3)20-17/h4,6-7,15H,5,8-14H2,1-3H3/t19-/m0/s1.
What are the key properties of 2-methyl-1-[(6S)-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one?
2-methyl-1-[(6S)-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one has a molecular weight of 331.46 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(6S)-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one is sourced from PubChem (CID 97492474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).