3-[3-[cyclopropylmethyl-[(8R)-1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl]amino]propyl]-1H-indole-5-carbonitrile

C27H28N4O2 — CID 69067572

IUPAC3-[3-[cyclopropylmethyl-[(8R)-1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl]amino]propyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCN(CC3CC3)[C@H]3COc4ccc5c(c4C3)C(=O)NC5)c2c1
InChIInChI=1S/C27H28N4O2/c28-12-18-5-7-24-22(10-18)19(13-29-24)2-1-9-31(15-17-3-4-17)21-11-23-25(33-16-21)8-6-20-14-30-27(32)26(20)23/h5-8,10,13,17,21,29H,1-4,9,11,14-16H2,(H,30,32)/t21-/m1/s1
InChIKeyJVWJVMGOQAMXOX-OAQYLSRUSA-N
MW440.55 g/mol
LogP3.93
Rot. Bonds7

About 3-[3-[cyclopropylmethyl-[(8R)-1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl]amino]propyl]-1H-indole-5-carbonitrile

3-[3-[cyclopropylmethyl-[(8R)-1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl]amino]propyl]-1H-indole-5-carbonitrile (PubChem CID 69067572) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-[3-[cyclopropylmethyl-[(8R)-1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl]amino]propyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[3-[cyclopropylmethyl-[(8R)-1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl]amino]propyl]-1H-indole-5-carbonitrile
PubChem CID69067572
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name3-[3-[cyclopropylmethyl-[(8R)-1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl]amino]propyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCN(CC3CC3)[C@H]3COc4ccc5c(c4C3)C(=O)NC5)c2c1
InChIInChI=1S/C27H28N4O2/c28-12-18-5-7-24-22(10-18)19(13-29-24)2-1-9-31(15-17-3-4-17)21-11-23-25(33-16-21)8-6-20-14-30-27(32)26(20)23/h5-8,10,13,17,21,29H,1-4,9,11,14-16H2,(H,30,32)/t21-/m1/s1
InChIKeyJVWJVMGOQAMXOX-OAQYLSRUSA-N
XLogP3.93
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[cyclopropylmethyl-[(8R)-1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl]amino]propyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[3-[cyclopropylmethyl-[(8R)-1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl]amino]propyl]-1H-indole-5-carbonitrile (CID 69067572) is 3-[3-[cyclopropylmethyl-[(8R)-1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl]amino]propyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[3-[cyclopropylmethyl-[(8R)-1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl]amino]propyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[3-[cyclopropylmethyl-[(8R)-1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl]amino]propyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCN(CC3CC3)[C@H]3COc4ccc5c(c4C3)C(=O)NC5)c2c1.
What is the InChIKey of 3-[3-[cyclopropylmethyl-[(8R)-1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl]amino]propyl]-1H-indole-5-carbonitrile?
The InChIKey is JVWJVMGOQAMXOX-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H28N4O2/c28-12-18-5-7-24-22(10-18)19(13-29-24)2-1-9-31(15-17-3-4-17)21-11-23-25(33-16-21)8-6-20-14-30-27(32)26(20)23/h5-8,10,13,17,21,29H,1-4,9,11,14-16H2,(H,30,32)/t21-/m1/s1.
What are the key properties of 3-[3-[cyclopropylmethyl-[(8R)-1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl]amino]propyl]-1H-indole-5-carbonitrile?
3-[3-[cyclopropylmethyl-[(8R)-1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl]amino]propyl]-1H-indole-5-carbonitrile has a molecular weight of 440.55 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[cyclopropylmethyl-[(8R)-1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl]amino]propyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 69067572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).