7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

C29H29ClN8O3 — CID 151531003

IUPAC7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C29H29ClN8O3/c1-39-22-12-23(26(30)25(13-22)40-2)24-11-18-14-31-29(34-27(18)38-17-32-35-28(24)38)33-19-3-5-20(6-4-19)36-7-9-37(10-8-36)21-15-41-16-21/h3-6,11-14,17,21H,7-10,15-16H2,1-2H3,(H,31,33,34)
InChIKeyPWLRBBGZMWSVCI-UHFFFAOYSA-N
MW573.06 g/mol
LogP4.27
Rot. Bonds7

About 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (PubChem CID 151531003) has the molecular formula C29H29ClN8O3 and a molecular weight of 573.06 g/mol. Its IUPAC name is 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.

Molecular Properties

Compound Name7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
PubChem CID151531003
Molecular FormulaC29H29ClN8O3
Molecular Weight573.06 g/mol
Exact Mass572.21
IUPAC Name7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C29H29ClN8O3/c1-39-22-12-23(26(30)25(13-22)40-2)24-11-18-14-31-29(34-27(18)38-17-32-35-28(24)38)33-19-3-5-20(6-4-19)36-7-9-37(10-8-36)21-15-41-16-21/h3-6,11-14,17,21H,7-10,15-16H2,1-2H3,(H,31,33,34)
InChIKeyPWLRBBGZMWSVCI-UHFFFAOYSA-N
XLogP4.27
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.06
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The IUPAC name of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (CID 151531003) is 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.
What is the SMILES notation for 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The canonical SMILES for 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)nc3n3cnnc23)c1.
What is the InChIKey of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The InChIKey is PWLRBBGZMWSVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN8O3/c1-39-22-12-23(26(30)25(13-22)40-2)24-11-18-14-31-29(34-27(18)38-17-32-35-28(24)38)33-19-3-5-20(6-4-19)36-7-9-37(10-8-36)21-15-41-16-21/h3-6,11-14,17,21H,7-10,15-16H2,1-2H3,(H,31,33,34).
What are the key properties of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine has a molecular weight of 573.06 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is sourced from PubChem (CID 151531003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).