N-[4-chloro-12-[4-(dimethylamino)piperidin-1-yl]-10-methoxy-19-oxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(22),3(26),4,6,9,11,13(25),20,23-nonaen-22-yl]-N-methylmethanesulfonamide

C31H42ClN7O4S — CID 166810865

IUPACN-[4-chloro-12-[4-(dimethylamino)piperidin-1-yl]-10-methoxy-19-oxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(22),3(26),4,6,9,11,13(25),20,23-nonaen-22-yl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCC(N(C)C)CC2)c2cc1Nc1ncc(Cl)c(n1)Nc1ccc(cc1N(C)S(C)(=O)=O)OCCCCC2
InChIInChI=1S/C31H42ClN7O4S/c1-37(2)22-12-14-39(15-13-22)27-19-29(42-4)26-17-21(27)9-7-6-8-16-43-23-10-11-25(28(18-23)38(3)44(5,40)41)34-30-24(32)20-33-31(35-26)36-30/h10-11,17-20,22H,6-9,12-16H2,1-5H3,(H2,33,34,35,36)
InChIKeyIGPBRVKYZYIGOV-UHFFFAOYSA-N
MW644.24 g/mol
LogP5.66
Rot. Bonds5

About N-[4-chloro-12-[4-(dimethylamino)piperidin-1-yl]-10-methoxy-19-oxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(22),3(26),4,6,9,11,13(25),20,23-nonaen-22-yl]-N-methylmethanesulfonamide

N-[4-chloro-12-[4-(dimethylamino)piperidin-1-yl]-10-methoxy-19-oxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(22),3(26),4,6,9,11,13(25),20,23-nonaen-22-yl]-N-methylmethanesulfonamide (PubChem CID 166810865) has the molecular formula C31H42ClN7O4S and a molecular weight of 644.24 g/mol. Its IUPAC name is N-[4-chloro-12-[4-(dimethylamino)piperidin-1-yl]-10-methoxy-19-oxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(22),3(26),4,6,9,11,13(25),20,23-nonaen-22-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-12-[4-(dimethylamino)piperidin-1-yl]-10-methoxy-19-oxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(22),3(26),4,6,9,11,13(25),20,23-nonaen-22-yl]-N-methylmethanesulfonamide
PubChem CID166810865
Molecular FormulaC31H42ClN7O4S
Molecular Weight644.24 g/mol
Exact Mass643.27
IUPAC NameN-[4-chloro-12-[4-(dimethylamino)piperidin-1-yl]-10-methoxy-19-oxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(22),3(26),4,6,9,11,13(25),20,23-nonaen-22-yl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCC(N(C)C)CC2)c2cc1Nc1ncc(Cl)c(n1)Nc1ccc(cc1N(C)S(C)(=O)=O)OCCCCC2
InChIInChI=1S/C31H42ClN7O4S/c1-37(2)22-12-14-39(15-13-22)27-19-29(42-4)26-17-21(27)9-7-6-8-16-43-23-10-11-25(28(18-23)38(3)44(5,40)41)34-30-24(32)20-33-31(35-26)36-30/h10-11,17-20,22H,6-9,12-16H2,1-5H3,(H2,33,34,35,36)
InChIKeyIGPBRVKYZYIGOV-UHFFFAOYSA-N
XLogP5.66
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.24
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-chloro-12-[4-(dimethylamino)piperidin-1-yl]-10-methoxy-19-oxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(22),3(26),4,6,9,11,13(25),20,23-nonaen-22-yl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

N-[4-chloro-10-methoxy-12-(4-methylpiperazin-1-yl)-20-oxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide
CID 163560524
N-[12-(4-acetylpiperazin-1-yl)-4-chloro-10-methoxy-19-oxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(22),3(26),4,6,9,11,13(25),20,23-nonaen-22-yl]-N-methylmethanesulfonamide
CID 163466925
N-[12-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-chloro-10-methoxy-14,20-dioxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9(26),10,12,21,24-nonaen-23-yl]-N-methylmethanesulfonamide
CID 170201075
N-[4-bromo-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-16-oxo-2,6,8,17,27-pentazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide
CID 166810911
N-[4-bromo-24-fluoro-10-methoxy-12-(4-methylpiperazin-1-yl)-14,19-dioxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(23),3(26),4,6,9(25),10,12,20(24),21-nonaen-22-yl]-N-methylmethanesulfonamide
CID 170200961
N-[4-bromo-23-fluoro-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-14,18-dioxa-2,6,8,25-tetrazatetracyclo[17.2.2.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,19(23),20-nonaen-21-yl]-N-methylmethanesulfonamide
CID 170200797
6-chloro-10-methoxy-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene
CID 56946623
N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide
CID 165395035
N-[6-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278260
N-[6-[[5-chloro-2-[5-ethenyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide
CID 171491241
N-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 155414950
N-[6-[[2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide
CID 171491266

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-12-[4-(dimethylamino)piperidin-1-yl]-10-methoxy-19-oxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(22),3(26),4,6,9,11,13(25),20,23-nonaen-22-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-chloro-12-[4-(dimethylamino)piperidin-1-yl]-10-methoxy-19-oxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(22),3(26),4,6,9,11,13(25),20,23-nonaen-22-yl]-N-methylmethanesulfonamide (CID 166810865) is N-[4-chloro-12-[4-(dimethylamino)piperidin-1-yl]-10-methoxy-19-oxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(22),3(26),4,6,9,11,13(25),20,23-nonaen-22-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-chloro-12-[4-(dimethylamino)piperidin-1-yl]-10-methoxy-19-oxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(22),3(26),4,6,9,11,13(25),20,23-nonaen-22-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-chloro-12-[4-(dimethylamino)piperidin-1-yl]-10-methoxy-19-oxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(22),3(26),4,6,9,11,13(25),20,23-nonaen-22-yl]-N-methylmethanesulfonamide is COc1cc(N2CCC(N(C)C)CC2)c2cc1Nc1ncc(Cl)c(n1)Nc1ccc(cc1N(C)S(C)(=O)=O)OCCCCC2.
What is the InChIKey of N-[4-chloro-12-[4-(dimethylamino)piperidin-1-yl]-10-methoxy-19-oxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(22),3(26),4,6,9,11,13(25),20,23-nonaen-22-yl]-N-methylmethanesulfonamide?
The InChIKey is IGPBRVKYZYIGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClN7O4S/c1-37(2)22-12-14-39(15-13-22)27-19-29(42-4)26-17-21(27)9-7-6-8-16-43-23-10-11-25(28(18-23)38(3)44(5,40)41)34-30-24(32)20-33-31(35-26)36-30/h10-11,17-20,22H,6-9,12-16H2,1-5H3,(H2,33,34,35,36).
What are the key properties of N-[4-chloro-12-[4-(dimethylamino)piperidin-1-yl]-10-methoxy-19-oxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(22),3(26),4,6,9,11,13(25),20,23-nonaen-22-yl]-N-methylmethanesulfonamide?
N-[4-chloro-12-[4-(dimethylamino)piperidin-1-yl]-10-methoxy-19-oxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(22),3(26),4,6,9,11,13(25),20,23-nonaen-22-yl]-N-methylmethanesulfonamide has a molecular weight of 644.24 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-12-[4-(dimethylamino)piperidin-1-yl]-10-methoxy-19-oxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(22),3(26),4,6,9,11,13(25),20,23-nonaen-22-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 166810865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).