(8R,11S,12R)-8,11-dimethyl-12-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-5-one

C22H34N6O3 — CID 134829001

IUPAC(8R,11S,12R)-8,11-dimethyl-12-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-5-one
SMILESC[C@@H]1COC(=O)CCCn2cc(nn2)CO[C@@H](CN(C)Cc2cccnc2)[C@@H](C)CN1
InChIInChI=1S/C22H34N6O3/c1-17-10-24-18(2)15-31-22(29)7-5-9-28-13-20(25-26-28)16-30-21(17)14-27(3)12-19-6-4-8-23-11-19/h4,6,8,11,13,17-18,21,24H,5,7,9-10,12,14-16H2,1-3H3/t17-,18+,21-/m0/s1
InChIKeyKUAVRJZUNQDQRS-UEXGIBASSA-N
MW430.55 g/mol
LogP1.64
Rot. Bonds4

About (8R,11S,12R)-8,11-dimethyl-12-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-5-one

(8R,11S,12R)-8,11-dimethyl-12-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-5-one (PubChem CID 134829001) has the molecular formula C22H34N6O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is (8R,11S,12R)-8,11-dimethyl-12-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-5-one.

Molecular Properties

Compound Name(8R,11S,12R)-8,11-dimethyl-12-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-5-one
PubChem CID134829001
Molecular FormulaC22H34N6O3
Molecular Weight430.55 g/mol
Exact Mass430.27
IUPAC Name(8R,11S,12R)-8,11-dimethyl-12-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-5-one
SMILESC[C@@H]1COC(=O)CCCn2cc(nn2)CO[C@@H](CN(C)Cc2cccnc2)[C@@H](C)CN1
InChIInChI=1S/C22H34N6O3/c1-17-10-24-18(2)15-31-22(29)7-5-9-28-13-20(25-26-28)16-30-21(17)14-27(3)12-19-6-4-8-23-11-19/h4,6,8,11,13,17-18,21,24H,5,7,9-10,12,14-16H2,1-3H3/t17-,18+,21-/m0/s1
InChIKeyKUAVRJZUNQDQRS-UEXGIBASSA-N
XLogP1.64
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (8R,11S,12R)-8,11-dimethyl-12-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-5-one with MolForge

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Launch Full Analysis

Related Compounds

1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 134829007
1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 134828988
(8R,9S)-9-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one
CID 44505041
(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one
CID 44505234
(8R,9S)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one
CID 44505898
(8R,9S)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one
CID 44505046
(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one
CID 44505657
1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-phenylurea
CID 44505809
propan-2-yl N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamate
CID 44505765
2-fluoro-N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide
CID 44504965
1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea
CID 44505866
1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea
CID 44505458

Frequently Asked Questions

What is the IUPAC name of (8R,11S,12R)-8,11-dimethyl-12-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-5-one?
The IUPAC name of (8R,11S,12R)-8,11-dimethyl-12-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-5-one (CID 134829001) is (8R,11S,12R)-8,11-dimethyl-12-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-5-one.
What is the SMILES notation for (8R,11S,12R)-8,11-dimethyl-12-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-5-one?
The canonical SMILES for (8R,11S,12R)-8,11-dimethyl-12-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-5-one is C[C@@H]1COC(=O)CCCn2cc(nn2)CO[C@@H](CN(C)Cc2cccnc2)[C@@H](C)CN1.
What is the InChIKey of (8R,11S,12R)-8,11-dimethyl-12-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-5-one?
The InChIKey is KUAVRJZUNQDQRS-UEXGIBASSA-N. The full InChI is InChI=1S/C22H34N6O3/c1-17-10-24-18(2)15-31-22(29)7-5-9-28-13-20(25-26-28)16-30-21(17)14-27(3)12-19-6-4-8-23-11-19/h4,6,8,11,13,17-18,21,24H,5,7,9-10,12,14-16H2,1-3H3/t17-,18+,21-/m0/s1.
What are the key properties of (8R,11S,12R)-8,11-dimethyl-12-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-5-one?
(8R,11S,12R)-8,11-dimethyl-12-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-5-one has a molecular weight of 430.55 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,11S,12R)-8,11-dimethyl-12-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-5-one is sourced from PubChem (CID 134829001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).