(1R,2S,9S,17R)-2-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

C16H27N3O — CID 170061000

IUPAC(1R,2S,9S,17R)-2-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
SMILESCN[C@@]12CCCC(=O)N1C[C@@H]1CCCN3CCC[C@@H]2[C@@H]13
InChIInChI=1S/C16H27N3O/c1-17-16-8-2-7-14(20)19(16)11-12-5-3-9-18-10-4-6-13(16)15(12)18/h12-13,15,17H,2-11H2,1H3/t12-,13+,15+,16-/m0/s1
InChIKeyPKIDSAKBSHHEBT-XNISGKROSA-N
MW277.41 g/mol
LogP1.42
Rot. Bonds1

About (1R,2S,9S,17R)-2-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

(1R,2S,9S,17R)-2-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one (PubChem CID 170061000) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is (1R,2S,9S,17R)-2-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one.

Molecular Properties

Compound Name(1R,2S,9S,17R)-2-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
PubChem CID170061000
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name(1R,2S,9S,17R)-2-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
SMILESCN[C@@]12CCCC(=O)N1C[C@@H]1CCCN3CCC[C@@H]2[C@@H]13
InChIInChI=1S/C16H27N3O/c1-17-16-8-2-7-14(20)19(16)11-12-5-3-9-18-10-4-6-13(16)15(12)18/h12-13,15,17H,2-11H2,1H3/t12-,13+,15+,16-/m0/s1
InChIKeyPKIDSAKBSHHEBT-XNISGKROSA-N
XLogP1.42
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,9S,17R)-2-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The IUPAC name of (1R,2S,9S,17R)-2-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one (CID 170061000) is (1R,2S,9S,17R)-2-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one.
What is the SMILES notation for (1R,2S,9S,17R)-2-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The canonical SMILES for (1R,2S,9S,17R)-2-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one is CN[C@@]12CCCC(=O)N1C[C@@H]1CCCN3CCC[C@@H]2[C@@H]13.
What is the InChIKey of (1R,2S,9S,17R)-2-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The InChIKey is PKIDSAKBSHHEBT-XNISGKROSA-N. The full InChI is InChI=1S/C16H27N3O/c1-17-16-8-2-7-14(20)19(16)11-12-5-3-9-18-10-4-6-13(16)15(12)18/h12-13,15,17H,2-11H2,1H3/t12-,13+,15+,16-/m0/s1.
What are the key properties of (1R,2S,9S,17R)-2-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
(1R,2S,9S,17R)-2-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one has a molecular weight of 277.41 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9S,17R)-2-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one is sourced from PubChem (CID 170061000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).