(4S)-N-([1]benzofuro[2,3-c]pyridin-1-ylmethyl)-N-(3-piperazin-1-ylpropyl)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine

C27H31N5O2 — CID 70964891

IUPAC(4S)-N-([1]benzofuro[2,3-c]pyridin-1-ylmethyl)-N-(3-piperazin-1-ylpropyl)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine
SMILESc1cnc2c(c1)OCC[C@@H]2N(CCCN1CCNCC1)Cc1nccc2c1oc1ccccc12
InChIInChI=1S/C27H31N5O2/c1-2-6-24-20(5-1)21-8-11-29-22(27(21)34-24)19-32(15-4-14-31-16-12-28-13-17-31)23-9-18-33-25-7-3-10-30-26(23)25/h1-3,5-8,10-11,23,28H,4,9,12-19H2/t23-/m0/s1
InChIKeyKXXULMYHOIDOTA-QHCPKHFHSA-N
MW457.58 g/mol
LogP4.00
Rot. Bonds7

About (4S)-N-([1]benzofuro[2,3-c]pyridin-1-ylmethyl)-N-(3-piperazin-1-ylpropyl)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine

(4S)-N-([1]benzofuro[2,3-c]pyridin-1-ylmethyl)-N-(3-piperazin-1-ylpropyl)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine (PubChem CID 70964891) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (4S)-N-([1]benzofuro[2,3-c]pyridin-1-ylmethyl)-N-(3-piperazin-1-ylpropyl)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine.

Molecular Properties

Compound Name(4S)-N-([1]benzofuro[2,3-c]pyridin-1-ylmethyl)-N-(3-piperazin-1-ylpropyl)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine
PubChem CID70964891
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name(4S)-N-([1]benzofuro[2,3-c]pyridin-1-ylmethyl)-N-(3-piperazin-1-ylpropyl)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine
SMILESc1cnc2c(c1)OCC[C@@H]2N(CCCN1CCNCC1)Cc1nccc2c1oc1ccccc12
InChIInChI=1S/C27H31N5O2/c1-2-6-24-20(5-1)21-8-11-29-22(27(21)34-24)19-32(15-4-14-31-16-12-28-13-17-31)23-9-18-33-25-7-3-10-30-26(23)25/h1-3,5-8,10-11,23,28H,4,9,12-19H2/t23-/m0/s1
InChIKeyKXXULMYHOIDOTA-QHCPKHFHSA-N
XLogP4.00
TPSA66.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-N-([1]benzofuro[2,3-c]pyridin-1-ylmethyl)-N-(3-piperazin-1-ylpropyl)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-([1]benzofuro[2,3-c]pyridin-1-ylmethyl)-N-(3-piperazin-1-ylpropyl)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine?
The IUPAC name of (4S)-N-([1]benzofuro[2,3-c]pyridin-1-ylmethyl)-N-(3-piperazin-1-ylpropyl)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine (CID 70964891) is (4S)-N-([1]benzofuro[2,3-c]pyridin-1-ylmethyl)-N-(3-piperazin-1-ylpropyl)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine.
What is the SMILES notation for (4S)-N-([1]benzofuro[2,3-c]pyridin-1-ylmethyl)-N-(3-piperazin-1-ylpropyl)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine?
The canonical SMILES for (4S)-N-([1]benzofuro[2,3-c]pyridin-1-ylmethyl)-N-(3-piperazin-1-ylpropyl)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine is c1cnc2c(c1)OCC[C@@H]2N(CCCN1CCNCC1)Cc1nccc2c1oc1ccccc12.
What is the InChIKey of (4S)-N-([1]benzofuro[2,3-c]pyridin-1-ylmethyl)-N-(3-piperazin-1-ylpropyl)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine?
The InChIKey is KXXULMYHOIDOTA-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-2-6-24-20(5-1)21-8-11-29-22(27(21)34-24)19-32(15-4-14-31-16-12-28-13-17-31)23-9-18-33-25-7-3-10-30-26(23)25/h1-3,5-8,10-11,23,28H,4,9,12-19H2/t23-/m0/s1.
What are the key properties of (4S)-N-([1]benzofuro[2,3-c]pyridin-1-ylmethyl)-N-(3-piperazin-1-ylpropyl)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine?
(4S)-N-([1]benzofuro[2,3-c]pyridin-1-ylmethyl)-N-(3-piperazin-1-ylpropyl)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine has a molecular weight of 457.58 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-([1]benzofuro[2,3-c]pyridin-1-ylmethyl)-N-(3-piperazin-1-ylpropyl)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine is sourced from PubChem (CID 70964891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).