(1R,9S)-11-[2-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C17H29N2O4PS — CID 10500484

IUPAC(1R,9S)-11-[2-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC1CCOP(=O)(SCCN2C[C@@H]3C[C@H](C2)C2CCCC(=O)N2C3)O1
InChIInChI=1S/C17H29N2O4PS/c1-13-5-7-22-24(21,23-13)25-8-6-18-10-14-9-15(12-18)16-3-2-4-17(20)19(16)11-14/h13-16H,2-12H2,1H3/t13?,14-,15+,16?,24?/m0/s1
InChIKeyATZCAGHVOAZMSD-OEVATWBCSA-N
MW388.47 g/mol
LogP2.99
Rot. Bonds4

About (1R,9S)-11-[2-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,9S)-11-[2-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 10500484) has the molecular formula C17H29N2O4PS and a molecular weight of 388.47 g/mol. Its IUPAC name is (1R,9S)-11-[2-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[2-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID10500484
Molecular FormulaC17H29N2O4PS
Molecular Weight388.47 g/mol
Exact Mass388.16
IUPAC Name(1R,9S)-11-[2-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC1CCOP(=O)(SCCN2C[C@@H]3C[C@H](C2)C2CCCC(=O)N2C3)O1
InChIInChI=1S/C17H29N2O4PS/c1-13-5-7-22-24(21,23-13)25-8-6-18-10-14-9-15(12-18)16-3-2-4-17(20)19(16)11-14/h13-16H,2-12H2,1H3/t13?,14-,15+,16?,24?/m0/s1
InChIKeyATZCAGHVOAZMSD-OEVATWBCSA-N
XLogP2.99
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1R,9S)-11-[2-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[2-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,9S)-11-[2-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 10500484) is (1R,9S)-11-[2-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,9S)-11-[2-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,9S)-11-[2-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CC1CCOP(=O)(SCCN2C[C@@H]3C[C@H](C2)C2CCCC(=O)N2C3)O1.
What is the InChIKey of (1R,9S)-11-[2-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is ATZCAGHVOAZMSD-OEVATWBCSA-N. The full InChI is InChI=1S/C17H29N2O4PS/c1-13-5-7-22-24(21,23-13)25-8-6-18-10-14-9-15(12-18)16-3-2-4-17(20)19(16)11-14/h13-16H,2-12H2,1H3/t13?,14-,15+,16?,24?/m0/s1.
What are the key properties of (1R,9S)-11-[2-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,9S)-11-[2-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 388.47 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[2-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 10500484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).