2-chloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzamide

C45H46ClN3O7 — CID 130422406

IUPAC2-chloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzamide
SMILESCOc1cc(NC(=O)c2ccccc2Cl)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIInChI=1S/C45H46ClN3O7/c1-48-17-15-27-21-37(51-3)40-24-32(27)35(48)19-26-11-13-30(14-12-26)55-39-23-29(34(25-38(39)52-4)47-45(50)31-9-7-8-10-33(31)46)20-36-42-28(16-18-49(36)2)22-41(53-5)43(54-6)44(42)56-40/h7-14,21-25,35-36H,15-20H2,1-6H3,(H,47,50)/t35-,36-/m0/s1
InChIKeyBNYBMSKOHMGDGP-ZPGRZCPFSA-N
MW776.33 g/mol
LogP9.07
Rot. Bonds6

About 2-chloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzamide

2-chloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzamide (PubChem CID 130422406) has the molecular formula C45H46ClN3O7 and a molecular weight of 776.33 g/mol. Its IUPAC name is 2-chloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzamide
PubChem CID130422406
Molecular FormulaC45H46ClN3O7
Molecular Weight776.33 g/mol
Exact Mass775.30
IUPAC Name2-chloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzamide
SMILESCOc1cc(NC(=O)c2ccccc2Cl)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIInChI=1S/C45H46ClN3O7/c1-48-17-15-27-21-37(51-3)40-24-32(27)35(48)19-26-11-13-30(14-12-26)55-39-23-29(34(25-38(39)52-4)47-45(50)31-9-7-8-10-33(31)46)20-36-42-28(16-18-49(36)2)22-41(53-5)43(54-6)44(42)56-40/h7-14,21-25,35-36H,15-20H2,1-6H3,(H,47,50)/t35-,36-/m0/s1
InChIKeyBNYBMSKOHMGDGP-ZPGRZCPFSA-N
XLogP9.07
TPSA90.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.33
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-chloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzamide?
The IUPAC name of 2-chloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzamide (CID 130422406) is 2-chloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzamide is COc1cc(NC(=O)c2ccccc2Cl)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3.
What is the InChIKey of 2-chloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzamide?
The InChIKey is BNYBMSKOHMGDGP-ZPGRZCPFSA-N. The full InChI is InChI=1S/C45H46ClN3O7/c1-48-17-15-27-21-37(51-3)40-24-32(27)35(48)19-26-11-13-30(14-12-26)55-39-23-29(34(25-38(39)52-4)47-45(50)31-9-7-8-10-33(31)46)20-36-42-28(16-18-49(36)2)22-41(53-5)43(54-6)44(42)56-40/h7-14,21-25,35-36H,15-20H2,1-6H3,(H,47,50)/t35-,36-/m0/s1.
What are the key properties of 2-chloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzamide?
2-chloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzamide has a molecular weight of 776.33 g/mol, XLogP of 9.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzamide is sourced from PubChem (CID 130422406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).