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

C30H35Cl2N7O4 — CID 155108505

IUPAC1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2-methoxyethylamino)-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(NCCOC)nc23)CC1
InChIInChI=1S/C30H35Cl2N7O4/c1-5-24(40)38-12-10-37(11-13-38)9-6-7-20-18-39-28-19(17-34-30(36-28)33-8-14-41-2)15-21(29(39)35-20)25-26(31)22(42-3)16-23(43-4)27(25)32/h5,15-18H,1,6-14H2,2-4H3,(H,33,34,36)
InChIKeyHDQIPSJMWYHVND-UHFFFAOYSA-N
MW628.56 g/mol
LogP4.59
Rot. Bonds12

About 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2-methoxyethylamino)-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-methoxyethylamino)-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 155108505) has the molecular formula C30H35Cl2N7O4 and a molecular weight of 628.56 g/mol. Its IUPAC name is 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2-methoxyethylamino)-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-methoxyethylamino)-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 CID155108505
Molecular FormulaC30H35Cl2N7O4
Molecular Weight628.56 g/mol
Exact Mass627.21
IUPAC Name1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2-methoxyethylamino)-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(NCCOC)nc23)CC1
InChIInChI=1S/C30H35Cl2N7O4/c1-5-24(40)38-12-10-37(11-13-38)9-6-7-20-18-39-28-19(17-34-30(36-28)33-8-14-41-2)15-21(29(39)35-20)25-26(31)22(42-3)16-23(43-4)27(25)32/h5,15-18H,1,6-14H2,2-4H3,(H,33,34,36)
InChIKeyHDQIPSJMWYHVND-UHFFFAOYSA-N
XLogP4.59
TPSA106.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2-methoxyethylamino)-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-methoxyethylamino)-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-methoxyethylamino)-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 155108505) is 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2-methoxyethylamino)-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-methoxyethylamino)-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-methoxyethylamino)-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(NCCOC)nc23)CC1.
What is the InChIKey of 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2-methoxyethylamino)-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 HDQIPSJMWYHVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N7O4/c1-5-24(40)38-12-10-37(11-13-38)9-6-7-20-18-39-28-19(17-34-30(36-28)33-8-14-41-2)15-21(29(39)35-20)25-26(31)22(42-3)16-23(43-4)27(25)32/h5,15-18H,1,6-14H2,2-4H3,(H,33,34,36).
What are the key properties of 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2-methoxyethylamino)-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-methoxyethylamino)-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 628.56 g/mol, XLogP of 4.59, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(2-methoxyethylamino)-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 155108505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).