(6S)-1-methyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

C22H29N5O — CID 97155412

IUPAC(6S)-1-methyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCc1cc(-c2ccccc2)nc(CN2CCN(C)[C@@]3(CCNC(=O)CC3)C2)n1
InChIInChI=1S/C22H29N5O/c1-17-14-19(18-6-4-3-5-7-18)25-20(24-17)15-27-13-12-26(2)22(16-27)9-8-21(28)23-11-10-22/h3-7,14H,8-13,15-16H2,1-2H3,(H,23,28)/t22-/m0/s1
InChIKeyFXXLVRPPUGLDCY-QFIPXVFZSA-N
MW379.51 g/mol
LogP2.24
Rot. Bonds3

About (6S)-1-methyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

(6S)-1-methyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 97155412) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is (6S)-1-methyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name(6S)-1-methyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID97155412
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name(6S)-1-methyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCc1cc(-c2ccccc2)nc(CN2CCN(C)[C@@]3(CCNC(=O)CC3)C2)n1
InChIInChI=1S/C22H29N5O/c1-17-14-19(18-6-4-3-5-7-18)25-20(24-17)15-27-13-12-26(2)22(16-27)9-8-21(28)23-11-10-22/h3-7,14H,8-13,15-16H2,1-2H3,(H,23,28)/t22-/m0/s1
InChIKeyFXXLVRPPUGLDCY-QFIPXVFZSA-N
XLogP2.24
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-methyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of (6S)-1-methyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 97155412) is (6S)-1-methyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for (6S)-1-methyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for (6S)-1-methyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is Cc1cc(-c2ccccc2)nc(CN2CCN(C)[C@@]3(CCNC(=O)CC3)C2)n1.
What is the InChIKey of (6S)-1-methyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is FXXLVRPPUGLDCY-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H29N5O/c1-17-14-19(18-6-4-3-5-7-18)25-20(24-17)15-27-13-12-26(2)22(16-27)9-8-21(28)23-11-10-22/h3-7,14H,8-13,15-16H2,1-2H3,(H,23,28)/t22-/m0/s1.
What are the key properties of (6S)-1-methyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
(6S)-1-methyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 379.51 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-methyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 97155412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).