(11S)-2-[2-(cyclopropylamino)acetyl]-11-hydroxy-11-methoxy-7,13-dimethyl-5-oxa-2,15-diazaspiro[3.12]hexadecane-6,8-dione

C21H35N3O6 — CID 170647271

IUPAC(11S)-2-[2-(cyclopropylamino)acetyl]-11-hydroxy-11-methoxy-7,13-dimethyl-5-oxa-2,15-diazaspiro[3.12]hexadecane-6,8-dione
SMILESCO[C@@]1(O)CCC(=O)C(C)C(=O)OC2(CNCC(C)C1)CN(C(=O)CNC1CC1)C2
InChIInChI=1S/C21H35N3O6/c1-14-8-21(28,29-3)7-6-17(25)15(2)19(27)30-20(11-22-9-14)12-24(13-20)18(26)10-23-16-4-5-16/h14-16,22-23,28H,4-13H2,1-3H3/t14?,15?,21-/m0/s1
InChIKeyKCZJXDLPXIMHAZ-XFMWISLNSA-N
MW425.53 g/mol
LogP-0.19
Rot. Bonds4

About (11S)-2-[2-(cyclopropylamino)acetyl]-11-hydroxy-11-methoxy-7,13-dimethyl-5-oxa-2,15-diazaspiro[3.12]hexadecane-6,8-dione

(11S)-2-[2-(cyclopropylamino)acetyl]-11-hydroxy-11-methoxy-7,13-dimethyl-5-oxa-2,15-diazaspiro[3.12]hexadecane-6,8-dione (PubChem CID 170647271) has the molecular formula C21H35N3O6 and a molecular weight of 425.53 g/mol. Its IUPAC name is (11S)-2-[2-(cyclopropylamino)acetyl]-11-hydroxy-11-methoxy-7,13-dimethyl-5-oxa-2,15-diazaspiro[3.12]hexadecane-6,8-dione.

Molecular Properties

Compound Name(11S)-2-[2-(cyclopropylamino)acetyl]-11-hydroxy-11-methoxy-7,13-dimethyl-5-oxa-2,15-diazaspiro[3.12]hexadecane-6,8-dione
PubChem CID170647271
Molecular FormulaC21H35N3O6
Molecular Weight425.53 g/mol
Exact Mass425.25
IUPAC Name(11S)-2-[2-(cyclopropylamino)acetyl]-11-hydroxy-11-methoxy-7,13-dimethyl-5-oxa-2,15-diazaspiro[3.12]hexadecane-6,8-dione
SMILESCO[C@@]1(O)CCC(=O)C(C)C(=O)OC2(CNCC(C)C1)CN(C(=O)CNC1CC1)C2
InChIInChI=1S/C21H35N3O6/c1-14-8-21(28,29-3)7-6-17(25)15(2)19(27)30-20(11-22-9-14)12-24(13-20)18(26)10-23-16-4-5-16/h14-16,22-23,28H,4-13H2,1-3H3/t14?,15?,21-/m0/s1
InChIKeyKCZJXDLPXIMHAZ-XFMWISLNSA-N
XLogP-0.19
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11S)-2-[2-(cyclopropylamino)acetyl]-11-hydroxy-11-methoxy-7,13-dimethyl-5-oxa-2,15-diazaspiro[3.12]hexadecane-6,8-dione?
The IUPAC name of (11S)-2-[2-(cyclopropylamino)acetyl]-11-hydroxy-11-methoxy-7,13-dimethyl-5-oxa-2,15-diazaspiro[3.12]hexadecane-6,8-dione (CID 170647271) is (11S)-2-[2-(cyclopropylamino)acetyl]-11-hydroxy-11-methoxy-7,13-dimethyl-5-oxa-2,15-diazaspiro[3.12]hexadecane-6,8-dione.
What is the SMILES notation for (11S)-2-[2-(cyclopropylamino)acetyl]-11-hydroxy-11-methoxy-7,13-dimethyl-5-oxa-2,15-diazaspiro[3.12]hexadecane-6,8-dione?
The canonical SMILES for (11S)-2-[2-(cyclopropylamino)acetyl]-11-hydroxy-11-methoxy-7,13-dimethyl-5-oxa-2,15-diazaspiro[3.12]hexadecane-6,8-dione is CO[C@@]1(O)CCC(=O)C(C)C(=O)OC2(CNCC(C)C1)CN(C(=O)CNC1CC1)C2.
What is the InChIKey of (11S)-2-[2-(cyclopropylamino)acetyl]-11-hydroxy-11-methoxy-7,13-dimethyl-5-oxa-2,15-diazaspiro[3.12]hexadecane-6,8-dione?
The InChIKey is KCZJXDLPXIMHAZ-XFMWISLNSA-N. The full InChI is InChI=1S/C21H35N3O6/c1-14-8-21(28,29-3)7-6-17(25)15(2)19(27)30-20(11-22-9-14)12-24(13-20)18(26)10-23-16-4-5-16/h14-16,22-23,28H,4-13H2,1-3H3/t14?,15?,21-/m0/s1.
What are the key properties of (11S)-2-[2-(cyclopropylamino)acetyl]-11-hydroxy-11-methoxy-7,13-dimethyl-5-oxa-2,15-diazaspiro[3.12]hexadecane-6,8-dione?
(11S)-2-[2-(cyclopropylamino)acetyl]-11-hydroxy-11-methoxy-7,13-dimethyl-5-oxa-2,15-diazaspiro[3.12]hexadecane-6,8-dione has a molecular weight of 425.53 g/mol, XLogP of -0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-2-[2-(cyclopropylamino)acetyl]-11-hydroxy-11-methoxy-7,13-dimethyl-5-oxa-2,15-diazaspiro[3.12]hexadecane-6,8-dione is sourced from PubChem (CID 170647271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).