(6S,10S)-10-(2-aminoacetyl)-6,10-dimethyl-6-(methylamino)-1,9,15,16-tetrazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one

C18H32N6O2 — CID 58027941

IUPAC(6S,10S)-10-(2-aminoacetyl)-6,10-dimethyl-6-(methylamino)-1,9,15,16-tetrazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one
SMILESCN[C@@]1(C)CCCCn2cc(nn2)CCC[C@@](C)(C(=O)CN)NCC1=O
InChIInChI=1S/C18H32N6O2/c1-17(20-3)8-4-5-10-24-13-14(22-23-24)7-6-9-18(2,15(25)11-19)21-12-16(17)26/h13,20-21H,4-12,19H2,1-3H3/t17-,18-/m0/s1
InChIKeyMSOGCVQSSSLKQA-ROUUACIJSA-N
MW364.49 g/mol
LogP0.21
Rot. Bonds3

About (6S,10S)-10-(2-aminoacetyl)-6,10-dimethyl-6-(methylamino)-1,9,15,16-tetrazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one

(6S,10S)-10-(2-aminoacetyl)-6,10-dimethyl-6-(methylamino)-1,9,15,16-tetrazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one (PubChem CID 58027941) has the molecular formula C18H32N6O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (6S,10S)-10-(2-aminoacetyl)-6,10-dimethyl-6-(methylamino)-1,9,15,16-tetrazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one.

Molecular Properties

Compound Name(6S,10S)-10-(2-aminoacetyl)-6,10-dimethyl-6-(methylamino)-1,9,15,16-tetrazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one
PubChem CID58027941
Molecular FormulaC18H32N6O2
Molecular Weight364.49 g/mol
Exact Mass364.26
IUPAC Name(6S,10S)-10-(2-aminoacetyl)-6,10-dimethyl-6-(methylamino)-1,9,15,16-tetrazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one
SMILESCN[C@@]1(C)CCCCn2cc(nn2)CCC[C@@](C)(C(=O)CN)NCC1=O
InChIInChI=1S/C18H32N6O2/c1-17(20-3)8-4-5-10-24-13-14(22-23-24)7-6-9-18(2,15(25)11-19)21-12-16(17)26/h13,20-21H,4-12,19H2,1-3H3/t17-,18-/m0/s1
InChIKeyMSOGCVQSSSLKQA-ROUUACIJSA-N
XLogP0.21
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (6S,10S)-10-(2-aminoacetyl)-6,10-dimethyl-6-(methylamino)-1,9,15,16-tetrazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,10S)-10-(2-aminoacetyl)-6,10-dimethyl-6-(methylamino)-1,9,15,16-tetrazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one?
The IUPAC name of (6S,10S)-10-(2-aminoacetyl)-6,10-dimethyl-6-(methylamino)-1,9,15,16-tetrazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one (CID 58027941) is (6S,10S)-10-(2-aminoacetyl)-6,10-dimethyl-6-(methylamino)-1,9,15,16-tetrazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one.
What is the SMILES notation for (6S,10S)-10-(2-aminoacetyl)-6,10-dimethyl-6-(methylamino)-1,9,15,16-tetrazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one?
The canonical SMILES for (6S,10S)-10-(2-aminoacetyl)-6,10-dimethyl-6-(methylamino)-1,9,15,16-tetrazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one is CN[C@@]1(C)CCCCn2cc(nn2)CCC[C@@](C)(C(=O)CN)NCC1=O.
What is the InChIKey of (6S,10S)-10-(2-aminoacetyl)-6,10-dimethyl-6-(methylamino)-1,9,15,16-tetrazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one?
The InChIKey is MSOGCVQSSSLKQA-ROUUACIJSA-N. The full InChI is InChI=1S/C18H32N6O2/c1-17(20-3)8-4-5-10-24-13-14(22-23-24)7-6-9-18(2,15(25)11-19)21-12-16(17)26/h13,20-21H,4-12,19H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of (6S,10S)-10-(2-aminoacetyl)-6,10-dimethyl-6-(methylamino)-1,9,15,16-tetrazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one?
(6S,10S)-10-(2-aminoacetyl)-6,10-dimethyl-6-(methylamino)-1,9,15,16-tetrazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one has a molecular weight of 364.49 g/mol, XLogP of 0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,10S)-10-(2-aminoacetyl)-6,10-dimethyl-6-(methylamino)-1,9,15,16-tetrazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one is sourced from PubChem (CID 58027941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).