cis-(2R,5R)-2-methyl-5-propan-2-yl-11-(pyridin-2-ylmethyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione

C21H33N5O3 — CID 135117823

IUPACcis-(2R,5R)-2-methyl-5-propan-2-yl-11-(pyridin-2-ylmethyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
SMILESCC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)CCCN(Cc2ccccn2)CCCNC1=O
InChIInChI=1S/C21H33N5O3/c1-15(2)19-21(29)23-11-7-13-26(14-17-8-4-5-10-22-17)12-6-9-18(27)24-16(3)20(28)25-19/h4-5,8,10,15-16,19H,6-7,9,11-14H2,1-3H3,(H,23,29)(H,24,27)(H,25,28)/t16-,19-/m1/s1
InChIKeyARBBJOPRQWLRRZ-VQIMIIECSA-N
MW403.53 g/mol
LogP0.83
Rot. Bonds3

About cis-(2R,5R)-2-methyl-5-propan-2-yl-11-(pyridin-2-ylmethyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione

cis-(2R,5R)-2-methyl-5-propan-2-yl-11-(pyridin-2-ylmethyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (PubChem CID 135117823) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is cis-(2R,5R)-2-methyl-5-propan-2-yl-11-(pyridin-2-ylmethyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione.

Molecular Properties

Compound Namecis-(2R,5R)-2-methyl-5-propan-2-yl-11-(pyridin-2-ylmethyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
PubChem CID135117823
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Namecis-(2R,5R)-2-methyl-5-propan-2-yl-11-(pyridin-2-ylmethyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
SMILESCC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)CCCN(Cc2ccccn2)CCCNC1=O
InChIInChI=1S/C21H33N5O3/c1-15(2)19-21(29)23-11-7-13-26(14-17-8-4-5-10-22-17)12-6-9-18(27)24-16(3)20(28)25-19/h4-5,8,10,15-16,19H,6-7,9,11-14H2,1-3H3,(H,23,29)(H,24,27)(H,25,28)/t16-,19-/m1/s1
InChIKeyARBBJOPRQWLRRZ-VQIMIIECSA-N
XLogP0.83
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135096211
(2S,5R,8R)-2-benzyl-N,N,5-trimethyl-3,6,9,18-tetraoxo-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-14-sulfonamide
CID 135091534
(13R,16S)-16-methyl-13-(2-methylpropyl)-19-phenyl-7-(pyridin-2-ylmethyl)-1,4,7,12,15,18,20-heptazabicyclo[15.3.0]icosa-17,19-diene-3,11,14-trione
CID 137344137
(7S,9aR)-7-propan-2-yl-2-(pyridin-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854000
(12R,15R,18S)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-8-(pyridin-2-ylmethyl)-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
CID 137341623
(2S,5R,8R)-2-benzyl-5-methyl-14-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135099634
(5R,6S)-6-tert-butyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]piperidin-2-one
CID 126803078
methanamine;1-(pyridin-2-ylmethyl)piperazine
CID 142253020
ethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
CID 171786933
piperazine;1-(pyridin-2-ylmethyl)piperazine
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3-methyl-1-(pyridin-2-ylmethyl)piperazin-2-one
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3-methyl-1-(pyridin-2-ylmethyl)-1,4-diazocan-2-one
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Frequently Asked Questions

What is the IUPAC name of cis-(2R,5R)-2-methyl-5-propan-2-yl-11-(pyridin-2-ylmethyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?
The IUPAC name of cis-(2R,5R)-2-methyl-5-propan-2-yl-11-(pyridin-2-ylmethyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (CID 135117823) is cis-(2R,5R)-2-methyl-5-propan-2-yl-11-(pyridin-2-ylmethyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione.
What is the SMILES notation for cis-(2R,5R)-2-methyl-5-propan-2-yl-11-(pyridin-2-ylmethyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?
The canonical SMILES for cis-(2R,5R)-2-methyl-5-propan-2-yl-11-(pyridin-2-ylmethyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)CCCN(Cc2ccccn2)CCCNC1=O.
What is the InChIKey of cis-(2R,5R)-2-methyl-5-propan-2-yl-11-(pyridin-2-ylmethyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?
The InChIKey is ARBBJOPRQWLRRZ-VQIMIIECSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-15(2)19-21(29)23-11-7-13-26(14-17-8-4-5-10-22-17)12-6-9-18(27)24-16(3)20(28)25-19/h4-5,8,10,15-16,19H,6-7,9,11-14H2,1-3H3,(H,23,29)(H,24,27)(H,25,28)/t16-,19-/m1/s1.
What are the key properties of cis-(2R,5R)-2-methyl-5-propan-2-yl-11-(pyridin-2-ylmethyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?
cis-(2R,5R)-2-methyl-5-propan-2-yl-11-(pyridin-2-ylmethyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione has a molecular weight of 403.53 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,5R)-2-methyl-5-propan-2-yl-11-(pyridin-2-ylmethyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is sourced from PubChem (CID 135117823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).