1-[4-[3-[12-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-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

C31H35Cl2N7O3 — CID 155108501

IUPAC1-[4-[3-[12-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-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(NCC4CC4)nc23)CC1
InChIInChI=1S/C31H35Cl2N7O3/c1-4-25(41)39-12-10-38(11-13-39)9-5-6-21-18-40-29-20(17-35-31(37-29)34-16-19-7-8-19)14-22(30(40)36-21)26-27(32)23(42-2)15-24(43-3)28(26)33/h4,14-15,17-19H,1,5-13,16H2,2-3H3,(H,34,35,37)
InChIKeyFHTVMOGYYMPWCM-UHFFFAOYSA-N
MW624.57 g/mol
LogP5.35
Rot. Bonds11

About 1-[4-[3-[12-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-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-[12-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-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 155108501) has the molecular formula C31H35Cl2N7O3 and a molecular weight of 624.57 g/mol. Its IUPAC name is 1-[4-[3-[12-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-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-[12-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-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 CID155108501
Molecular FormulaC31H35Cl2N7O3
Molecular Weight624.57 g/mol
Exact Mass623.22
IUPAC Name1-[4-[3-[12-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-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(NCC4CC4)nc23)CC1
InChIInChI=1S/C31H35Cl2N7O3/c1-4-25(41)39-12-10-38(11-13-39)9-5-6-21-18-40-29-20(17-35-31(37-29)34-16-19-7-8-19)14-22(30(40)36-21)26-27(32)23(42-2)15-24(43-3)28(26)33/h4,14-15,17-19H,1,5-13,16H2,2-3H3,(H,34,35,37)
InChIKeyFHTVMOGYYMPWCM-UHFFFAOYSA-N
XLogP5.35
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[3-[12-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-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-[12-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-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-[12-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-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 155108501) is 1-[4-[3-[12-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-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-[12-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-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-[12-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-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(NCC4CC4)nc23)CC1.
What is the InChIKey of 1-[4-[3-[12-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-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 FHTVMOGYYMPWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N7O3/c1-4-25(41)39-12-10-38(11-13-39)9-5-6-21-18-40-29-20(17-35-31(37-29)34-16-19-7-8-19)14-22(30(40)36-21)26-27(32)23(42-2)15-24(43-3)28(26)33/h4,14-15,17-19H,1,5-13,16H2,2-3H3,(H,34,35,37).
What are the key properties of 1-[4-[3-[12-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-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-[12-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-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 624.57 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[12-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-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 155108501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).