N-[10-chloro-13-ethyl-14-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-2,20-dioxo-19-oxa-6,27-dithia-1,13,26,28-tetrazahexacyclo[19.4.1.15,8.19,12.011,15.022,24]octacosa-5(28),7,9,11,14-pentaen-3-yl]-2-methylcyclopropane-1-carboxamide

C43H55ClN8O5S2 — CID 176804535

About N-[10-chloro-13-ethyl-14-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-2,20-dioxo-19-oxa-6,27-dithia-1,13,26,28-tetrazahexacyclo[19.4.1.15,8.19,12.011,15.022,24]octacosa-5(28),7,9,11,14-pentaen-3-yl]-2-methylcyclopropane-1-carboxamide

N-[10-chloro-13-ethyl-14-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-2,20-dioxo-19-oxa-6,27-dithia-1,13,26,28-tetrazahexacyclo[19.4.1.15,8.19,12.011,15.022,24]octacosa-5(28),7,9,11,14-pentaen-3-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 176804535) has the molecular formula C43H55ClN8O5S2 and a molecular weight of 863.55 g/mol. Its IUPAC name is N-[10-chloro-13-ethyl-14-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-2,20-dioxo-19-oxa-6,27-dithia-1,13,26,28-tetrazahexacyclo[19.4.1.15,8.19,12.011,15.022,24]octacosa-5(28),7,9,11,14-pentaen-3-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[10-chloro-13-ethyl-14-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-2,20-dioxo-19-oxa-6,27-dithia-1,13,26,28-tetrazahexacyclo[19.4.1.15,8.19,12.011,15.022,24]octacosa-5(28),7,9,11,14-pentaen-3-yl]-2-methylcyclopropane-1-carboxamide
• PubChem CID: 176804535
• Molecular Formula: C43H55ClN8O5S2
• Molecular Weight: 863.55 g/mol
• Exact Mass: 862.34
• IUPAC Name: N-[10-chloro-13-ethyl-14-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-2,20-dioxo-19-oxa-6,27-dithia-1,13,26,28-tetrazahexacyclo[19.4.1.15,8.19,12.011,15.022,24]octacosa-5(28),7,9,11,14-pentaen-3-yl]-2-methylcyclopropane-1-carboxamide
• SMILES: CCn1c(-c2cc(N3CCN(C)CC3)cnc2C(C)OC)c2c3c(Cl)c(sc31)-c1csc(n1)CC(NC(=O)C1CC1C)C(=O)N1CC3CC3C(N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C43H55ClN8O5S2/c1-8-51-37(28-15-25(18-45-35(28)23(3)56-7)50-11-9-49(6)10-12-50)29-17-43(4,5)21-57-42(55)36-27-14-24(27)19-52(48-36)40(54)30(47-39(53)26-13-22(26)2)16-32-46-31(20-58-32)38-34(44)33(29)41(51)59-38/h15,18,20,22-24,26-27,30,36,48H,8-14,16-17,19,21H2,1-7H3,(H,47,53)
• InChIKey: BULLZPPNVRRJJD-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 134.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.55
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[10-chloro-13-ethyl-14-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-2,20-dioxo-19-oxa-6,27-dithia-1,13,26,28-tetrazahexacyclo[19.4.1.15,8.19,12.011,15.022,24]octacosa-5(28),7,9,11,14-pentaen-3-yl]-2-methylcyclopropane-1-carboxamide?

The IUPAC name of N-[10-chloro-13-ethyl-14-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-2,20-dioxo-19-oxa-6,27-dithia-1,13,26,28-tetrazahexacyclo[19.4.1.15,8.19,12.011,15.022,24]octacosa-5(28),7,9,11,14-pentaen-3-yl]-2-methylcyclopropane-1-carboxamide (CID 176804535) is N-[10-chloro-13-ethyl-14-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-2,20-dioxo-19-oxa-6,27-dithia-1,13,26,28-tetrazahexacyclo[19.4.1.15,8.19,12.011,15.022,24]octacosa-5(28),7,9,11,14-pentaen-3-yl]-2-methylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[10-chloro-13-ethyl-14-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-2,20-dioxo-19-oxa-6,27-dithia-1,13,26,28-tetrazahexacyclo[19.4.1.15,8.19,12.011,15.022,24]octacosa-5(28),7,9,11,14-pentaen-3-yl]-2-methylcyclopropane-1-carboxamide?

The canonical SMILES for N-[10-chloro-13-ethyl-14-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-2,20-dioxo-19-oxa-6,27-dithia-1,13,26,28-tetrazahexacyclo[19.4.1.15,8.19,12.011,15.022,24]octacosa-5(28),7,9,11,14-pentaen-3-yl]-2-methylcyclopropane-1-carboxamide is CCn1c(-c2cc(N3CCN(C)CC3)cnc2C(C)OC)c2c3c(Cl)c(sc31)-c1csc(n1)CC(NC(=O)C1CC1C)C(=O)N1CC3CC3C(N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[10-chloro-13-ethyl-14-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-2,20-dioxo-19-oxa-6,27-dithia-1,13,26,28-tetrazahexacyclo[19.4.1.15,8.19,12.011,15.022,24]octacosa-5(28),7,9,11,14-pentaen-3-yl]-2-methylcyclopropane-1-carboxamide?

The InChIKey is BULLZPPNVRRJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55ClN8O5S2/c1-8-51-37(28-15-25(18-45-35(28)23(3)56-7)50-11-9-49(6)10-12-50)29-17-43(4,5)21-57-42(55)36-27-14-24(27)19-52(48-36)40(54)30(47-39(53)26-13-22(26)2)16-32-46-31(20-58-32)38-34(44)33(29)41(51)59-38/h15,18,20,22-24,26-27,30,36,48H,8-14,16-17,19,21H2,1-7H3,(H,47,53).

What are the key properties of N-[10-chloro-13-ethyl-14-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-2,20-dioxo-19-oxa-6,27-dithia-1,13,26,28-tetrazahexacyclo[19.4.1.15,8.19,12.011,15.022,24]octacosa-5(28),7,9,11,14-pentaen-3-yl]-2-methylcyclopropane-1-carboxamide?

N-[10-chloro-13-ethyl-14-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-2,20-dioxo-19-oxa-6,27-dithia-1,13,26,28-tetrazahexacyclo[19.4.1.15,8.19,12.011,15.022,24]octacosa-5(28),7,9,11,14-pentaen-3-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 863.55 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[10-chloro-13-ethyl-14-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-2,20-dioxo-19-oxa-6,27-dithia-1,13,26,28-tetrazahexacyclo[19.4.1.15,8.19,12.011,15.022,24]octacosa-5(28),7,9,11,14-pentaen-3-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 176804535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).