(9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione

C22H32ClN3O3 — CID 110065594

IUPAC(9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
SMILESC[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(Cc1ccc(Cl)cc1)CC2
InChIInChI=1S/C22H32ClN3O3/c1-17-20(27)24-11-15-29-14-3-2-8-22(21(28)25-17)9-12-26(13-10-22)16-18-4-6-19(23)7-5-18/h4-7,17H,2-3,8-16H2,1H3,(H,24,27)(H,25,28)/t17-/m0/s1
InChIKeyVQGLQWRQEWSBTA-KRWDZBQOSA-N
MW421.97 g/mol
LogP2.74
Rot. Bonds2

About (9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione

(9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione (PubChem CID 110065594) has the molecular formula C22H32ClN3O3 and a molecular weight of 421.97 g/mol. Its IUPAC name is (9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione.

Molecular Properties

Compound Name(9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
PubChem CID110065594
Molecular FormulaC22H32ClN3O3
Molecular Weight421.97 g/mol
Exact Mass421.21
IUPAC Name(9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
SMILESC[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(Cc1ccc(Cl)cc1)CC2
InChIInChI=1S/C22H32ClN3O3/c1-17-20(27)24-11-15-29-14-3-2-8-22(21(28)25-17)9-12-26(13-10-22)16-18-4-6-19(23)7-5-18/h4-7,17H,2-3,8-16H2,1H3,(H,24,27)(H,25,28)/t17-/m0/s1
InChIKeyVQGLQWRQEWSBTA-KRWDZBQOSA-N
XLogP2.74
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
The IUPAC name of (9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione (CID 110065594) is (9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione.
What is the SMILES notation for (9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
The canonical SMILES for (9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione is C[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(Cc1ccc(Cl)cc1)CC2.
What is the InChIKey of (9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
The InChIKey is VQGLQWRQEWSBTA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H32ClN3O3/c1-17-20(27)24-11-15-29-14-3-2-8-22(21(28)25-17)9-12-26(13-10-22)16-18-4-6-19(23)7-5-18/h4-7,17H,2-3,8-16H2,1H3,(H,24,27)(H,25,28)/t17-/m0/s1.
What are the key properties of (9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
(9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione has a molecular weight of 421.97 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione is sourced from PubChem (CID 110065594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).