(11S,20R)-23-chloro-3-cyclopropyl-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid

C45H45ClN6O7S — CID 137498922

About (11S,20R)-23-chloro-3-cyclopropyl-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid

(11S,20R)-23-chloro-3-cyclopropyl-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid (PubChem CID 137498922) has the molecular formula C45H45ClN6O7S and a molecular weight of 849.41 g/mol. Its IUPAC name is (11S,20R)-23-chloro-3-cyclopropyl-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid.

Molecular Properties

• Compound Name: (11S,20R)-23-chloro-3-cyclopropyl-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid
• PubChem CID: 137498922
• Molecular Formula: C45H45ClN6O7S
• Molecular Weight: 849.41 g/mol
• Exact Mass: 848.28
• IUPAC Name: (11S,20R)-23-chloro-3-cyclopropyl-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid
• SMILES: COc1ccccc1-c1nccc(COc2ccc3cc2C[C@@H](C(=O)O)Oc2ncnc4sc(C5CC5)c(c24)-c2ccc(c(Cl)c2C)O[C@H](CN2CCN(C)CC2)CO3)n1
• InChI: InChI=1S/C45H45ClN6O7S/c1-26-32-11-13-36(40(26)46)58-31(22-52-18-16-51(2)17-19-52)24-56-30-10-12-34(57-23-29-14-15-47-42(50-29)33-6-4-5-7-35(33)55-3)28(20-30)21-37(45(53)54)59-43-39-38(32)41(27-8-9-27)60-44(39)49-25-48-43/h4-7,10-15,20,25,27,31,37H,8-9,16-19,21-24H2,1-3H3,(H,53,54)/t31-,37+/m1/s1
• InChIKey: OXGMVZSRADMUGQ-XLNFBEDTSA-N
• XLogP: 7.70
• TPSA: 141.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.41
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (11S,20R)-23-chloro-3-cyclopropyl-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?

The IUPAC name of (11S,20R)-23-chloro-3-cyclopropyl-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid (CID 137498922) is (11S,20R)-23-chloro-3-cyclopropyl-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid.

What is the SMILES notation for (11S,20R)-23-chloro-3-cyclopropyl-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?

The canonical SMILES for (11S,20R)-23-chloro-3-cyclopropyl-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid is COc1ccccc1-c1nccc(COc2ccc3cc2C[C@@H](C(=O)O)Oc2ncnc4sc(C5CC5)c(c24)-c2ccc(c(Cl)c2C)O[C@H](CN2CCN(C)CC2)CO3)n1.

What is the InChIKey of (11S,20R)-23-chloro-3-cyclopropyl-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?

The InChIKey is OXGMVZSRADMUGQ-XLNFBEDTSA-N. The full InChI is InChI=1S/C45H45ClN6O7S/c1-26-32-11-13-36(40(26)46)58-31(22-52-18-16-51(2)17-19-52)24-56-30-10-12-34(57-23-29-14-15-47-42(50-29)33-6-4-5-7-35(33)55-3)28(20-30)21-37(45(53)54)59-43-39-38(32)41(27-8-9-27)60-44(39)49-25-48-43/h4-7,10-15,20,25,27,31,37H,8-9,16-19,21-24H2,1-3H3,(H,53,54)/t31-,37+/m1/s1.

What are the key properties of (11S,20R)-23-chloro-3-cyclopropyl-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?

(11S,20R)-23-chloro-3-cyclopropyl-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid has a molecular weight of 849.41 g/mol, XLogP of 7.70, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,20R)-23-chloro-3-cyclopropyl-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid is sourced from PubChem (CID 137498922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).