(6S)-10-ethyl-1-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

C22H31N3O2 — CID 97155674

IUPAC(6S)-10-ethyl-1-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCCN1CC[C@@]2(CCC1=O)CN(Cc1oc3ccccc3c1C)CCN2C
InChIInChI=1S/C22H31N3O2/c1-4-25-12-11-22(10-9-21(25)26)16-24(14-13-23(22)3)15-20-17(2)18-7-5-6-8-19(18)27-20/h5-8H,4,9-16H2,1-3H3/t22-/m0/s1
InChIKeyVJZFALQXDNYTNO-QFIPXVFZSA-N
MW369.51 g/mol
LogP3.26
Rot. Bonds3

About (6S)-10-ethyl-1-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

(6S)-10-ethyl-1-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 97155674) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (6S)-10-ethyl-1-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name(6S)-10-ethyl-1-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID97155674
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name(6S)-10-ethyl-1-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCCN1CC[C@@]2(CCC1=O)CN(Cc1oc3ccccc3c1C)CCN2C
InChIInChI=1S/C22H31N3O2/c1-4-25-12-11-22(10-9-21(25)26)16-24(14-13-23(22)3)15-20-17(2)18-7-5-6-8-19(18)27-20/h5-8H,4,9-16H2,1-3H3/t22-/m0/s1
InChIKeyVJZFALQXDNYTNO-QFIPXVFZSA-N
XLogP3.26
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]-9-oxa-1,4-diazaspiro[5.5]undecane
CID 138809629
(6S)-10-ethyl-1-methyl-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97136768
(6R)-10-ethyl-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97194524
9-[(3-methyl-1-benzofuran-2-yl)methyl]-2-oxa-9-azaspiro[4.5]decan-8-one
CID 72897769
10-ethyl-4-[3-(4-fluorophenyl)prop-2-enyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 91940226
(6S)-4-[2-(4-chlorophenoxy)ethyl]-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97123989
1-methyl-10-prop-2-enyl-4-(quinolin-4-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70715822
(6R)-10-ethyl-1-methyl-4-(3-phenylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97152905
(6R)-1-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98789048
(6S)-10-(2-methoxyethyl)-1-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97142214
2-[[(6R)-10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile
CID 100905466
10-(2-hydroxyethyl)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72866132

Frequently Asked Questions

What is the IUPAC name of (6S)-10-ethyl-1-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of (6S)-10-ethyl-1-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 97155674) is (6S)-10-ethyl-1-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for (6S)-10-ethyl-1-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for (6S)-10-ethyl-1-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is CCN1CC[C@@]2(CCC1=O)CN(Cc1oc3ccccc3c1C)CCN2C.
What is the InChIKey of (6S)-10-ethyl-1-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is VJZFALQXDNYTNO-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-4-25-12-11-22(10-9-21(25)26)16-24(14-13-23(22)3)15-20-17(2)18-7-5-6-8-19(18)27-20/h5-8H,4,9-16H2,1-3H3/t22-/m0/s1.
What are the key properties of (6S)-10-ethyl-1-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
(6S)-10-ethyl-1-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 369.51 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10-ethyl-1-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 97155674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).