(6S)-4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C19H28ClN3O3 — CID 97146191

IUPAC(6S)-4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCOc1cc(OC)c(CN2CCN(C)[C@@]3(CCNC(=O)CC3)C2)cc1Cl
InChIInChI=1S/C19H28ClN3O3/c1-22-8-9-23(13-19(22)5-4-18(24)21-7-6-19)12-14-10-15(20)17(26-3)11-16(14)25-2/h10-11H,4-9,12-13H2,1-3H3,(H,21,24)/t19-/m0/s1
InChIKeyKLKPVMLJTNIARF-IBGZPJMESA-N
MW381.90 g/mol
LogP2.14
Rot. Bonds4

About (6S)-4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

(6S)-4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 97146191) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is (6S)-4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name(6S)-4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID97146191
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Name(6S)-4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCOc1cc(OC)c(CN2CCN(C)[C@@]3(CCNC(=O)CC3)C2)cc1Cl
InChIInChI=1S/C19H28ClN3O3/c1-22-8-9-23(13-19(22)5-4-18(24)21-7-6-19)12-14-10-15(20)17(26-3)11-16(14)25-2/h10-11H,4-9,12-13H2,1-3H3,(H,21,24)/t19-/m0/s1
InChIKeyKLKPVMLJTNIARF-IBGZPJMESA-N
XLogP2.14
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of (6S)-4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 97146191) is (6S)-4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for (6S)-4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for (6S)-4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is COc1cc(OC)c(CN2CCN(C)[C@@]3(CCNC(=O)CC3)C2)cc1Cl.
What is the InChIKey of (6S)-4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is KLKPVMLJTNIARF-IBGZPJMESA-N. The full InChI is InChI=1S/C19H28ClN3O3/c1-22-8-9-23(13-19(22)5-4-18(24)21-7-6-19)12-14-10-15(20)17(26-3)11-16(14)25-2/h10-11H,4-9,12-13H2,1-3H3,(H,21,24)/t19-/m0/s1.
What are the key properties of (6S)-4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
(6S)-4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 381.90 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 97146191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).