(3S,6R,12S,15R)-3-[(4-methoxyphenyl)methyl]-12-methyl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone

C23H30N4O5 — CID 132962147

IUPAC(3S,6R,12S,15R)-3-[(4-methoxyphenyl)methyl]-12-methyl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H]3CCCN3C2=O)cc1
InChIInChI=1S/C23H30N4O5/c1-14-22(30)26-11-3-6-19(26)21(29)25-17(13-15-7-9-16(32-2)10-8-15)23(31)27-12-4-5-18(27)20(28)24-14/h7-10,14,17-19H,3-6,11-13H2,1-2H3,(H,24,28)(H,25,29)/t14-,17-,18+,19+/m0/s1
InChIKeyUGUWAAJMJKWFKD-WQANXHIZSA-N
MW442.52 g/mol
LogP0.22
Rot. Bonds3

About (3S,6R,12S,15R)-3-[(4-methoxyphenyl)methyl]-12-methyl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone

(3S,6R,12S,15R)-3-[(4-methoxyphenyl)methyl]-12-methyl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone (PubChem CID 132962147) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is (3S,6R,12S,15R)-3-[(4-methoxyphenyl)methyl]-12-methyl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone.

Molecular Properties

Compound Name(3S,6R,12S,15R)-3-[(4-methoxyphenyl)methyl]-12-methyl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
PubChem CID132962147
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Name(3S,6R,12S,15R)-3-[(4-methoxyphenyl)methyl]-12-methyl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H]3CCCN3C2=O)cc1
InChIInChI=1S/C23H30N4O5/c1-14-22(30)26-11-3-6-19(26)21(29)25-17(13-15-7-9-16(32-2)10-8-15)23(31)27-12-4-5-18(27)20(28)24-14/h7-10,14,17-19H,3-6,11-13H2,1-2H3,(H,24,28)(H,25,29)/t14-,17-,18+,19+/m0/s1
InChIKeyUGUWAAJMJKWFKD-WQANXHIZSA-N
XLogP0.22
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,6R,12R,15R,18R)-3,12-dibenzyl-15-methyl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
CID 162933338
(3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 25058996
(3S,8S,9aR)-8-hydroxy-3-[(4-methoxyphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
CID 139825979
9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 75051676
(3S,8aS)-3-[(4-phenylmethoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 155565792
(3S,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 5325711
(3S,6R,9S,12R)-3,9-dibenzyl-6-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 167160882
(3S,6S,9S,12S)-3-benzyl-9-methyl-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 102296404
(7S,9aS)-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-N-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 7156136
(1S,7S,10S,13S,19S,22S,25S,28S)-22-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-25,28-bis(2-methylpropyl)-3,9,12,15,21,24,27,30-octazatetracyclo[28.3.0.03,7.015,19]tritriacontane-2,8,11,14,20,23,26,29-octone
CID 102476189
(7S,9aS)-2-(2-methoxyacetyl)-7-[(4-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 7156132
(3S,8S,8aS)-8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 26763183

Frequently Asked Questions

What is the IUPAC name of (3S,6R,12S,15R)-3-[(4-methoxyphenyl)methyl]-12-methyl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone?
The IUPAC name of (3S,6R,12S,15R)-3-[(4-methoxyphenyl)methyl]-12-methyl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone (CID 132962147) is (3S,6R,12S,15R)-3-[(4-methoxyphenyl)methyl]-12-methyl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone.
What is the SMILES notation for (3S,6R,12S,15R)-3-[(4-methoxyphenyl)methyl]-12-methyl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone?
The canonical SMILES for (3S,6R,12S,15R)-3-[(4-methoxyphenyl)methyl]-12-methyl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone is COc1ccc(C[C@@H]2NC(=O)[C@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H]3CCCN3C2=O)cc1.
What is the InChIKey of (3S,6R,12S,15R)-3-[(4-methoxyphenyl)methyl]-12-methyl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone?
The InChIKey is UGUWAAJMJKWFKD-WQANXHIZSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-14-22(30)26-11-3-6-19(26)21(29)25-17(13-15-7-9-16(32-2)10-8-15)23(31)27-12-4-5-18(27)20(28)24-14/h7-10,14,17-19H,3-6,11-13H2,1-2H3,(H,24,28)(H,25,29)/t14-,17-,18+,19+/m0/s1.
What are the key properties of (3S,6R,12S,15R)-3-[(4-methoxyphenyl)methyl]-12-methyl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone?
(3S,6R,12S,15R)-3-[(4-methoxyphenyl)methyl]-12-methyl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone has a molecular weight of 442.52 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,12S,15R)-3-[(4-methoxyphenyl)methyl]-12-methyl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone is sourced from PubChem (CID 132962147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).