1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2,3-dihydroxypropylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one

C30H35Cl2N7O5 — CID 155259846

IUPAC1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2,3-dihydroxypropylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCC(O)CO)nc23)CC1
InChIInChI=1S/C30H35Cl2N7O5/c1-4-24(42)38-10-8-37(9-11-38)7-5-6-19-16-39-28-18(14-33-30(36-28)34-15-20(41)17-40)12-21(29(39)35-19)25-26(31)22(43-2)13-23(44-3)27(25)32/h4,12-14,16,20,40-41H,1,5-11,15,17H2,2-3H3,(H,33,34,36)
InChIKeyMJQOUGQWOUEOQW-UHFFFAOYSA-N
MW644.56 g/mol
LogP3.30
Rot. Bonds12

About 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2,3-dihydroxypropylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2,3-dihydroxypropylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 155259846) has the molecular formula C30H35Cl2N7O5 and a molecular weight of 644.56 g/mol. Its IUPAC name is 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2,3-dihydroxypropylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2,3-dihydroxypropylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID155259846
Molecular FormulaC30H35Cl2N7O5
Molecular Weight644.56 g/mol
Exact Mass643.21
IUPAC Name1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2,3-dihydroxypropylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCC(O)CO)nc23)CC1
InChIInChI=1S/C30H35Cl2N7O5/c1-4-24(42)38-10-8-37(9-11-38)7-5-6-19-16-39-28-18(14-33-30(36-28)34-15-20(41)17-40)12-21(29(39)35-19)25-26(31)22(43-2)13-23(44-3)27(25)32/h4,12-14,16,20,40-41H,1,5-11,15,17H2,2-3H3,(H,33,34,36)
InChIKeyMJQOUGQWOUEOQW-UHFFFAOYSA-N
XLogP3.30
TPSA137.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.56
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2,3-dihydroxypropylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2,3-dihydroxypropylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2,3-dihydroxypropylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one (CID 155259846) is 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2,3-dihydroxypropylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2,3-dihydroxypropylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2,3-dihydroxypropylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCC(O)CO)nc23)CC1.
What is the InChIKey of 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2,3-dihydroxypropylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is MJQOUGQWOUEOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N7O5/c1-4-24(42)38-10-8-37(9-11-38)7-5-6-19-16-39-28-18(14-33-30(36-28)34-15-20(41)17-40)12-21(29(39)35-19)25-26(31)22(43-2)13-23(44-3)27(25)32/h4,12-14,16,20,40-41H,1,5-11,15,17H2,2-3H3,(H,33,34,36).
What are the key properties of 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2,3-dihydroxypropylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2,3-dihydroxypropylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 644.56 g/mol, XLogP of 3.30, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2,3-dihydroxypropylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155259846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).