N-tert-butyl-1-[8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine

C23H27N5O — CID 156844658

IUPACN-tert-butyl-1-[8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine
SMILESCC(C)(C)NC1CCN(c2ccc3c(n2)OCc2cc(-c4cn[nH]c4)ccc2-3)C1
InChIInChI=1S/C23H27N5O/c1-23(2,3)27-18-8-9-28(13-18)21-7-6-20-19-5-4-15(17-11-24-25-12-17)10-16(19)14-29-22(20)26-21/h4-7,10-12,18,27H,8-9,13-14H2,1-3H3,(H,24,25)
InChIKeyIOETWMULPJLHLZ-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.00
Rot. Bonds3

About N-tert-butyl-1-[8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine

N-tert-butyl-1-[8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine (PubChem CID 156844658) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is N-tert-butyl-1-[8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-tert-butyl-1-[8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine
PubChem CID156844658
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC NameN-tert-butyl-1-[8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine
SMILESCC(C)(C)NC1CCN(c2ccc3c(n2)OCc2cc(-c4cn[nH]c4)ccc2-3)C1
InChIInChI=1S/C23H27N5O/c1-23(2,3)27-18-8-9-28(13-18)21-7-6-20-19-5-4-15(17-11-24-25-12-17)10-16(19)14-29-22(20)26-21/h4-7,10-12,18,27H,8-9,13-14H2,1-3H3,(H,24,25)
InChIKeyIOETWMULPJLHLZ-UHFFFAOYSA-N
XLogP4.00
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine?
The IUPAC name of N-tert-butyl-1-[8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine (CID 156844658) is N-tert-butyl-1-[8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine.
What is the SMILES notation for N-tert-butyl-1-[8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine?
The canonical SMILES for N-tert-butyl-1-[8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine is CC(C)(C)NC1CCN(c2ccc3c(n2)OCc2cc(-c4cn[nH]c4)ccc2-3)C1.
What is the InChIKey of N-tert-butyl-1-[8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine?
The InChIKey is IOETWMULPJLHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-23(2,3)27-18-8-9-28(13-18)21-7-6-20-19-5-4-15(17-11-24-25-12-17)10-16(19)14-29-22(20)26-21/h4-7,10-12,18,27H,8-9,13-14H2,1-3H3,(H,24,25).
What are the key properties of N-tert-butyl-1-[8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine?
N-tert-butyl-1-[8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine has a molecular weight of 389.50 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 156844658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).