(2R,6S,7S,9S,13S,14S)-4,11-diethyl-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

C28H30N4O6 — CID 124823036

IUPAC(2R,6S,7S,9S,13S,14S)-4,11-diethyl-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
SMILESCCN1C(=O)[C@@H]2[C@@H](C1=O)N1[C@H](c3ccccc3OC)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3N1[C@@H]2c1ccccc1OC
InChIInChI=1S/C28H30N4O6/c1-5-29-25(33)19-21(15-11-7-9-13-17(15)37-3)32-24-20(26(34)30(6-2)28(24)36)22(31(32)23(19)27(29)35)16-12-8-10-14-18(16)38-4/h7-14,19-24H,5-6H2,1-4H3/t19-,20-,21+,22+,23-,24+/m0/s1
InChIKeyGZMVQUCCUCDSJW-WQRAYAPSSA-N
MW518.57 g/mol
LogP1.78
Rot. Bonds6

About (2R,6S,7S,9S,13S,14S)-4,11-diethyl-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

(2R,6S,7S,9S,13S,14S)-4,11-diethyl-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (PubChem CID 124823036) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is (2R,6S,7S,9S,13S,14S)-4,11-diethyl-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.

Molecular Properties

Compound Name(2R,6S,7S,9S,13S,14S)-4,11-diethyl-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
PubChem CID124823036
Molecular FormulaC28H30N4O6
Molecular Weight518.57 g/mol
Exact Mass518.22
IUPAC Name(2R,6S,7S,9S,13S,14S)-4,11-diethyl-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
SMILESCCN1C(=O)[C@@H]2[C@@H](C1=O)N1[C@H](c3ccccc3OC)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3N1[C@@H]2c1ccccc1OC
InChIInChI=1S/C28H30N4O6/c1-5-29-25(33)19-21(15-11-7-9-13-17(15)37-3)32-24-20(26(34)30(6-2)28(24)36)22(31(32)23(19)27(29)35)16-12-8-10-14-18(16)38-4/h7-14,19-24H,5-6H2,1-4H3/t19-,20-,21+,22+,23-,24+/m0/s1
InChIKeyGZMVQUCCUCDSJW-WQRAYAPSSA-N
XLogP1.78
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2R,6S,7S,9S,13S,14S)-4,11-diethyl-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6S,7S,9S,13S,14S)-4,11-diethyl-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
The IUPAC name of (2R,6S,7S,9S,13S,14S)-4,11-diethyl-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (CID 124823036) is (2R,6S,7S,9S,13S,14S)-4,11-diethyl-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.
What is the SMILES notation for (2R,6S,7S,9S,13S,14S)-4,11-diethyl-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
The canonical SMILES for (2R,6S,7S,9S,13S,14S)-4,11-diethyl-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is CCN1C(=O)[C@@H]2[C@@H](C1=O)N1[C@H](c3ccccc3OC)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3N1[C@@H]2c1ccccc1OC.
What is the InChIKey of (2R,6S,7S,9S,13S,14S)-4,11-diethyl-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
The InChIKey is GZMVQUCCUCDSJW-WQRAYAPSSA-N. The full InChI is InChI=1S/C28H30N4O6/c1-5-29-25(33)19-21(15-11-7-9-13-17(15)37-3)32-24-20(26(34)30(6-2)28(24)36)22(31(32)23(19)27(29)35)16-12-8-10-14-18(16)38-4/h7-14,19-24H,5-6H2,1-4H3/t19-,20-,21+,22+,23-,24+/m0/s1.
What are the key properties of (2R,6S,7S,9S,13S,14S)-4,11-diethyl-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
(2R,6S,7S,9S,13S,14S)-4,11-diethyl-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone has a molecular weight of 518.57 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,7S,9S,13S,14S)-4,11-diethyl-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is sourced from PubChem (CID 124823036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).