(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C31H42N4O5 — CID 24969696

IUPAC(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCOc1ccc(C[C@H]2NC(=O)[C@@H](C)N(C)C(=O)[C@H](C3CC3)NC[C@@H](C)Oc3ccccc3CCCNC2=O)cc1
InChIInChI=1S/C31H42N4O5/c1-20-19-33-28(24-13-14-24)31(38)35(3)21(2)29(36)34-26(18-22-11-15-25(39-4)16-12-22)30(37)32-17-7-9-23-8-5-6-10-27(23)40-20/h5-6,8,10-12,15-16,20-21,24,26,28,33H,7,9,13-14,17-19H2,1-4H3,(H,32,37)(H,34,36)/t20-,21-,26-,28+/m1/s1
InChIKeyMDZVMYRSOJQFBK-BJYFBGGTSA-N
MW550.70 g/mol
LogP2.47
Rot. Bonds4

About (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 24969696) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID24969696
Molecular FormulaC31H42N4O5
Molecular Weight550.70 g/mol
Exact Mass550.32
IUPAC Name(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCOc1ccc(C[C@H]2NC(=O)[C@@H](C)N(C)C(=O)[C@H](C3CC3)NC[C@@H](C)Oc3ccccc3CCCNC2=O)cc1
InChIInChI=1S/C31H42N4O5/c1-20-19-33-28(24-13-14-24)31(38)35(3)21(2)29(36)34-26(18-22-11-15-25(39-4)16-12-22)30(37)32-17-7-9-23-8-5-6-10-27(23)40-20/h5-6,8,10-12,15-16,20-21,24,26,28,33H,7,9,13-14,17-19H2,1-4H3,(H,32,37)(H,34,36)/t20-,21-,26-,28+/m1/s1
InChIKeyMDZVMYRSOJQFBK-BJYFBGGTSA-N
XLogP2.47
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione with MolForge

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Related Compounds

(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 24970192
(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 24970031
(3R,6S,9R,12R)-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 24969606
(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(3S,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 160892398
(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 24970029
(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 24969950
(3R,9R,12R)-12-benzyl-3,6,8,9-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 70328729
[2,6-dibromo-4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]phenyl] acetate
CID 59778854
(3R,6S,9R,12R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 59778937
(3R,6S,9R,12R)-6-cyclopropyl-21-iodo-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 70671142
(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-19-hydroxy-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 54671071
(3R,6S,9R,12R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 59779019

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 24969696) is (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.
What is the SMILES notation for (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is COc1ccc(C[C@H]2NC(=O)[C@@H](C)N(C)C(=O)[C@H](C3CC3)NC[C@@H](C)Oc3ccccc3CCCNC2=O)cc1.
What is the InChIKey of (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is MDZVMYRSOJQFBK-BJYFBGGTSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-20-19-33-28(24-13-14-24)31(38)35(3)21(2)29(36)34-26(18-22-11-15-25(39-4)16-12-22)30(37)32-17-7-9-23-8-5-6-10-27(23)40-20/h5-6,8,10-12,15-16,20-21,24,26,28,33H,7,9,13-14,17-19H2,1-4H3,(H,32,37)(H,34,36)/t20-,21-,26-,28+/m1/s1.
What are the key properties of (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 550.70 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 24969696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).