(3R,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-7,10-dione

C30H41N3O5 — CID 70790251

IUPAC(3R,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-7,10-dione
SMILESCOc1cc2ccnc3c2cc1CCCC(C)(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)N1CC[C@H](C1)O3
InChIInChI=1S/C30H41N3O5/c1-30(2)13-7-10-22-16-24-21(17-25(22)36-3)11-14-31-27(24)38-23-12-15-33(18-23)28(34)26(32-29(35)37-19-30)20-8-5-4-6-9-20/h11,14,16-17,20,23,26H,4-10,12-13,15,18-19H2,1-3H3,(H,32,35)/t23-,26+/m1/s1
InChIKeyHOIJGOVKQLJDIP-BVAGGSTKSA-N
MW523.67 g/mol
LogP5.26
Rot. Bonds2

About (3R,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-7,10-dione

(3R,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-7,10-dione (PubChem CID 70790251) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is (3R,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-7,10-dione.

Molecular Properties

Compound Name(3R,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-7,10-dione
PubChem CID70790251
Molecular FormulaC30H41N3O5
Molecular Weight523.67 g/mol
Exact Mass523.30
IUPAC Name(3R,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-7,10-dione
SMILESCOc1cc2ccnc3c2cc1CCCC(C)(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)N1CC[C@H](C1)O3
InChIInChI=1S/C30H41N3O5/c1-30(2)13-7-10-22-16-24-21(17-25(22)36-3)11-14-31-27(24)38-23-12-15-33(18-23)28(34)26(32-29(35)37-19-30)20-8-5-4-6-9-20/h11,14,16-17,20,23,26H,4-10,12-13,15,18-19H2,1-3H3,(H,32,35)/t23-,26+/m1/s1
InChIKeyHOIJGOVKQLJDIP-BVAGGSTKSA-N
XLogP5.26
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-7,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-7,10-dione?
The IUPAC name of (3R,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-7,10-dione (CID 70790251) is (3R,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-7,10-dione.
What is the SMILES notation for (3R,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-7,10-dione?
The canonical SMILES for (3R,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-7,10-dione is COc1cc2ccnc3c2cc1CCCC(C)(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)N1CC[C@H](C1)O3.
What is the InChIKey of (3R,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-7,10-dione?
The InChIKey is HOIJGOVKQLJDIP-BVAGGSTKSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-30(2)13-7-10-22-16-24-21(17-25(22)36-3)11-14-31-27(24)38-23-12-15-33(18-23)28(34)26(32-29(35)37-19-30)20-8-5-4-6-9-20/h11,14,16-17,20,23,26H,4-10,12-13,15,18-19H2,1-3H3,(H,32,35)/t23-,26+/m1/s1.
What are the key properties of (3R,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-7,10-dione?
(3R,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-7,10-dione has a molecular weight of 523.67 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-7,10-dione is sourced from PubChem (CID 70790251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).