N-[[(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]-N-methylpyridine-4-carboxamide

C22H32N6O4 — CID 44504973

IUPACN-[[(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]-N-methylpyridine-4-carboxamide
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)c1ccncc1
InChIInChI=1S/C22H32N6O4/c1-16-11-28(17(2)14-29)21(30)5-4-10-27-12-19(24-25-27)15-32-20(16)13-26(3)22(31)18-6-8-23-9-7-18/h6-9,12,16-17,20,29H,4-5,10-11,13-15H2,1-3H3/t16-,17+,20-/m1/s1
InChIKeyNSEOCVGIAYKUAZ-FUHIMQAGSA-N
MW444.54 g/mol
LogP0.97
Rot. Bonds5

About N-[[(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]-N-methylpyridine-4-carboxamide

N-[[(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]-N-methylpyridine-4-carboxamide (PubChem CID 44504973) has the molecular formula C22H32N6O4 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[[(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]-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[(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]-N-methylpyridine-4-carboxamide
PubChem CID44504973
Molecular FormulaC22H32N6O4
Molecular Weight444.54 g/mol
Exact Mass444.25
IUPAC NameN-[[(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]-N-methylpyridine-4-carboxamide
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)c1ccncc1
InChIInChI=1S/C22H32N6O4/c1-16-11-28(17(2)14-29)21(30)5-4-10-27-12-19(24-25-27)15-32-20(16)13-26(3)22(31)18-6-8-23-9-7-18/h6-9,12,16-17,20,29H,4-5,10-11,13-15H2,1-3H3/t16-,17+,20-/m1/s1
InChIKeyNSEOCVGIAYKUAZ-FUHIMQAGSA-N
XLogP0.97
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[(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]-N-methylpyridine-4-carboxamide?
The IUPAC name of N-[[(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]-N-methylpyridine-4-carboxamide (CID 44504973) is N-[[(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]-N-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[[(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]-N-methylpyridine-4-carboxamide?
The canonical SMILES for N-[[(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]-N-methylpyridine-4-carboxamide is C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)c1ccncc1.
What is the InChIKey of N-[[(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]-N-methylpyridine-4-carboxamide?
The InChIKey is NSEOCVGIAYKUAZ-FUHIMQAGSA-N. The full InChI is InChI=1S/C22H32N6O4/c1-16-11-28(17(2)14-29)21(30)5-4-10-27-12-19(24-25-27)15-32-20(16)13-26(3)22(31)18-6-8-23-9-7-18/h6-9,12,16-17,20,29H,4-5,10-11,13-15H2,1-3H3/t16-,17+,20-/m1/s1.
What are the key properties of N-[[(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]-N-methylpyridine-4-carboxamide?
N-[[(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]-N-methylpyridine-4-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(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]-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 44504973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).