[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone

C29H29ClN8O3 — CID 142413809

IUPAC[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(C(=O)N5C[C@@H](C)N[C@@H](C)C5)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C29H29ClN8O3/c1-16-13-37(14-17(2)33-16)28(39)18-5-7-20(8-6-18)34-29-31-12-19-9-23(27-36-32-15-38(27)26(19)35-29)22-10-21(40-3)11-24(41-4)25(22)30/h5-12,15-17,33H,13-14H2,1-4H3,(H,31,34,35)/t16-,17+
InChIKeyBRGNIALEUFSUFN-CALCHBBNSA-N
MW573.06 g/mol
LogP4.58
Rot. Bonds6

About [4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone

[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 142413809) has the molecular formula C29H29ClN8O3 and a molecular weight of 573.06 g/mol. Its IUPAC name is [4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID142413809
Molecular FormulaC29H29ClN8O3
Molecular Weight573.06 g/mol
Exact Mass572.21
IUPAC Name[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(C(=O)N5C[C@@H](C)N[C@@H](C)C5)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C29H29ClN8O3/c1-16-13-37(14-17(2)33-16)28(39)18-5-7-20(8-6-18)34-29-31-12-19-9-23(27-36-32-15-38(27)26(19)35-29)22-10-21(40-3)11-24(41-4)25(22)30/h5-12,15-17,33H,13-14H2,1-4H3,(H,31,34,35)/t16-,17+
InChIKeyBRGNIALEUFSUFN-CALCHBBNSA-N
XLogP4.58
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.06
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone (CID 142413809) is [4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone is COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(C(=O)N5C[C@@H](C)N[C@@H](C)C5)cc4)nc3n3cnnc23)c1.
What is the InChIKey of [4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is BRGNIALEUFSUFN-CALCHBBNSA-N. The full InChI is InChI=1S/C29H29ClN8O3/c1-16-13-37(14-17(2)33-16)28(39)18-5-7-20(8-6-18)34-29-31-12-19-9-23(27-36-32-15-38(27)26(19)35-29)22-10-21(40-3)11-24(41-4)25(22)30/h5-12,15-17,33H,13-14H2,1-4H3,(H,31,34,35)/t16-,17+.
What are the key properties of [4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?
[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 573.06 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 142413809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).