(3E,5E)-21-chloro-15,22-dimethoxy-3,15,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione

C27H37ClN2O5 — CID 166959675

IUPAC(3E,5E)-21-chloro-15,22-dimethoxy-3,15,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)CCC(C)(OC)CCC1CC(C/C=C/C=C(\C)C2)NC(=O)O1
InChIInChI=1S/C27H37ClN2O5/c1-18-8-6-7-9-20-17-21(35-26(32)29-20)10-12-27(2,34-5)13-11-24(31)30(3)22-15-19(14-18)16-23(33-4)25(22)28/h6-8,15-16,20-21H,9-14,17H2,1-5H3,(H,29,32)/b7-6+,18-8+
InChIKeyIFIHLAFXRSANSR-DSKQRQMOSA-N
MW505.06 g/mol
LogP5.59
Rot. Bonds2

About (3E,5E)-21-chloro-15,22-dimethoxy-3,15,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione

(3E,5E)-21-chloro-15,22-dimethoxy-3,15,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione (PubChem CID 166959675) has the molecular formula C27H37ClN2O5 and a molecular weight of 505.06 g/mol. Its IUPAC name is (3E,5E)-21-chloro-15,22-dimethoxy-3,15,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione.

Molecular Properties

Compound Name(3E,5E)-21-chloro-15,22-dimethoxy-3,15,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione
PubChem CID166959675
Molecular FormulaC27H37ClN2O5
Molecular Weight505.06 g/mol
Exact Mass504.24
IUPAC Name(3E,5E)-21-chloro-15,22-dimethoxy-3,15,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)CCC(C)(OC)CCC1CC(C/C=C/C=C(\C)C2)NC(=O)O1
InChIInChI=1S/C27H37ClN2O5/c1-18-8-6-7-9-20-17-21(35-26(32)29-20)10-12-27(2,34-5)13-11-24(31)30(3)22-15-19(14-18)16-23(33-4)25(22)28/h6-8,15-16,20-21H,9-14,17H2,1-5H3,(H,29,32)/b7-6+,18-8+
InChIKeyIFIHLAFXRSANSR-DSKQRQMOSA-N
XLogP5.59
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.06
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3E,5E)-21-chloro-15,22-dimethoxy-3,15,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione with MolForge

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Related Compounds

(1S,3S,5S,16E,18E,21S)-11-chloro-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 145202568
(2R,3S,5S,16E,18E)-11-chloro-12-methoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 144746786
(16E,18E)-11-butan-2-yl-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 138599254
(1S,3S,5S,16E,18E,20R)-11-chloro-12,20-dimethoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 146228598
(8Z,16E,18E)-12-methoxy-5,9,16-trimethyl-11-propyl-8-propylidene-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-23-one
CID 144752202
(16E,18E)-11-chloro-12,20-dimethoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 167070612
(2S,4S,15E,17E,20R)-10-chloro-20-hydroxy-11-methoxy-2,4,8,15-tetramethyl-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaene-7,22-dione
CID 145202565
[(1S,2S,4R,5S,15E,17E)-10-chloro-11-methoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (3R,6S)-6-[(methyldisulfanyl)methyl]oxane-3-carboxylate
CID 134423987
(3E,5E,8R)-21-chloro-8,14-dihydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione
CID 142312053
[6-[(2R,3S,5S,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate
CID 89354898
[(1S,2R,3S,5S,6S,16E,18E)-11-chloro-12-methoxy-2,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(4-aminobenzoyl)-methylamino]propanoate
CID 134466150
(3E,5E,8R)-21-chloro-8-hydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione
CID 139458179

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-21-chloro-15,22-dimethoxy-3,15,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione?
The IUPAC name of (3E,5E)-21-chloro-15,22-dimethoxy-3,15,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione (CID 166959675) is (3E,5E)-21-chloro-15,22-dimethoxy-3,15,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione.
What is the SMILES notation for (3E,5E)-21-chloro-15,22-dimethoxy-3,15,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione?
The canonical SMILES for (3E,5E)-21-chloro-15,22-dimethoxy-3,15,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione is COc1cc2cc(c1Cl)N(C)C(=O)CCC(C)(OC)CCC1CC(C/C=C/C=C(\C)C2)NC(=O)O1.
What is the InChIKey of (3E,5E)-21-chloro-15,22-dimethoxy-3,15,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione?
The InChIKey is IFIHLAFXRSANSR-DSKQRQMOSA-N. The full InChI is InChI=1S/C27H37ClN2O5/c1-18-8-6-7-9-20-17-21(35-26(32)29-20)10-12-27(2,34-5)13-11-24(31)30(3)22-15-19(14-18)16-23(33-4)25(22)28/h6-8,15-16,20-21H,9-14,17H2,1-5H3,(H,29,32)/b7-6+,18-8+.
What are the key properties of (3E,5E)-21-chloro-15,22-dimethoxy-3,15,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione?
(3E,5E)-21-chloro-15,22-dimethoxy-3,15,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione has a molecular weight of 505.06 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-21-chloro-15,22-dimethoxy-3,15,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione is sourced from PubChem (CID 166959675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).