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

C30H38ClN7O5S — CID 163466925

IUPACN-[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
SMILESCOc1cc(N2CCN(C(C)=O)CC2)c2cc1Nc1ncc(Cl)c(n1)Nc1ccc(cc1N(C)S(C)(=O)=O)OCCCCC2
InChIInChI=1S/C30H38ClN7O5S/c1-20(39)37-11-13-38(14-12-37)26-18-28(42-3)25-16-21(26)8-6-5-7-15-43-22-9-10-24(27(17-22)36(2)44(4,40)41)33-29-23(31)19-32-30(34-25)35-29/h9-10,16-19H,5-8,11-15H2,1-4H3,(H2,32,33,34,35)
InChIKeyBTJRZZZUTNACAE-UHFFFAOYSA-N
MW644.20 g/mol
LogP4.80
Rot. Bonds4

About 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

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 (PubChem CID 163466925) has the molecular formula C30H38ClN7O5S and a molecular weight of 644.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID163466925
Molecular FormulaC30H38ClN7O5S
Molecular Weight644.20 g/mol
Exact Mass643.23
IUPAC NameN-[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
SMILESCOc1cc(N2CCN(C(C)=O)CC2)c2cc1Nc1ncc(Cl)c(n1)Nc1ccc(cc1N(C)S(C)(=O)=O)OCCCCC2
InChIInChI=1S/C30H38ClN7O5S/c1-20(39)37-11-13-38(14-12-37)26-18-28(42-3)25-16-21(26)8-6-5-7-15-43-22-9-10-24(27(17-22)36(2)44(4,40)41)33-29-23(31)19-32-30(34-25)35-29/h9-10,16-19H,5-8,11-15H2,1-4H3,(H2,32,33,34,35)
InChIKeyBTJRZZZUTNACAE-UHFFFAOYSA-N
XLogP4.80
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.20
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 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-[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
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-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-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-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
4-(4-chloro-2,5-dimethoxyphenyl)-N-cycloheptylpiperazine-1-carboxamide
CID 113110644
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
tert-butyl N-[(2S)-1-[4-[[4-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 169286932
N-(3,4-dichlorophenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 1334829

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCN(C(C)=O)CC2)c2cc1Nc1ncc(Cl)c(n1)Nc1ccc(cc1N(C)S(C)(=O)=O)OCCCCC2.
What is the InChIKey of 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?
The InChIKey is BTJRZZZUTNACAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN7O5S/c1-20(39)37-11-13-38(14-12-37)26-18-28(42-3)25-16-21(26)8-6-5-7-15-43-22-9-10-24(27(17-22)36(2)44(4,40)41)33-29-23(31)19-32-30(34-25)35-29/h9-10,16-19H,5-8,11-15H2,1-4H3,(H2,32,33,34,35).
What are the key properties of 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?
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 has a molecular weight of 644.20 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163466925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).