(E)-9-methoxy-6-piperazin-1-yl-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine

C27H31N5O2 — CID 25241943

IUPAC(E)-9-methoxy-6-piperazin-1-yl-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine
SMILESCOc1ccc2c(c1)/C(=N\OCCN1CCCC1)c1c-2c(N2CCNCC2)nc2ccccc12
InChIInChI=1S/C27H31N5O2/c1-33-19-8-9-20-22(18-19)26(30-34-17-16-31-12-4-5-13-31)24-21-6-2-3-7-23(21)29-27(25(20)24)32-14-10-28-11-15-32/h2-3,6-9,18,28H,4-5,10-17H2,1H3/b30-26+
InChIKeyBVRIMJHZCNXUKZ-URGPHPNLSA-N
MW457.58 g/mol
LogP3.50
Rot. Bonds6

About (E)-9-methoxy-6-piperazin-1-yl-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine

(E)-9-methoxy-6-piperazin-1-yl-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine (PubChem CID 25241943) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (E)-9-methoxy-6-piperazin-1-yl-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine.

Molecular Properties

Compound Name(E)-9-methoxy-6-piperazin-1-yl-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine
PubChem CID25241943
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name(E)-9-methoxy-6-piperazin-1-yl-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine
SMILESCOc1ccc2c(c1)/C(=N\OCCN1CCCC1)c1c-2c(N2CCNCC2)nc2ccccc12
InChIInChI=1S/C27H31N5O2/c1-33-19-8-9-20-22(18-19)26(30-34-17-16-31-12-4-5-13-31)24-21-6-2-3-7-23(21)29-27(25(20)24)32-14-10-28-11-15-32/h2-3,6-9,18,28H,4-5,10-17H2,1H3/b30-26+
InChIKeyBVRIMJHZCNXUKZ-URGPHPNLSA-N
XLogP3.50
TPSA62.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-9-methoxy-6-piperazin-1-yl-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine?
The IUPAC name of (E)-9-methoxy-6-piperazin-1-yl-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine (CID 25241943) is (E)-9-methoxy-6-piperazin-1-yl-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine.
What is the SMILES notation for (E)-9-methoxy-6-piperazin-1-yl-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine?
The canonical SMILES for (E)-9-methoxy-6-piperazin-1-yl-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine is COc1ccc2c(c1)/C(=N\OCCN1CCCC1)c1c-2c(N2CCNCC2)nc2ccccc12.
What is the InChIKey of (E)-9-methoxy-6-piperazin-1-yl-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine?
The InChIKey is BVRIMJHZCNXUKZ-URGPHPNLSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-33-19-8-9-20-22(18-19)26(30-34-17-16-31-12-4-5-13-31)24-21-6-2-3-7-23(21)29-27(25(20)24)32-14-10-28-11-15-32/h2-3,6-9,18,28H,4-5,10-17H2,1H3/b30-26+.
What are the key properties of (E)-9-methoxy-6-piperazin-1-yl-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine?
(E)-9-methoxy-6-piperazin-1-yl-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine has a molecular weight of 457.58 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-methoxy-6-piperazin-1-yl-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine is sourced from PubChem (CID 25241943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).