4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1S,5R)-8-(pyridin-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol

C38H40N6O2 — CID 167400223

IUPAC4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1S,5R)-8-(pyridin-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol
SMILESOc1cc(-c2ccc3c(N4C[C@H]5CC[C@@H](C4)N5Cc4ccccn4)nc(OCC45CCCN4CCC5)nc3c2)c2ccccc2c1
InChIInChI=1S/C38H40N6O2/c45-31-19-26-7-1-2-9-32(26)34(21-31)27-10-13-33-35(20-27)40-37(46-25-38-14-5-17-43(38)18-6-15-38)41-36(33)42-23-29-11-12-30(24-42)44(29)22-28-8-3-4-16-39-28/h1-4,7-10,13,16,19-21,29-30,45H,5-6,11-12,14-15,17-18,22-25H2/t29-,30+
InChIKeyBKLFQPLROUKHFB-RNPORBBMSA-N
MW612.78 g/mol
LogP6.41
Rot. Bonds7

About 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1S,5R)-8-(pyridin-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol

4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1S,5R)-8-(pyridin-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 167400223) has the molecular formula C38H40N6O2 and a molecular weight of 612.78 g/mol. Its IUPAC name is 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1S,5R)-8-(pyridin-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1S,5R)-8-(pyridin-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol
PubChem CID167400223
Molecular FormulaC38H40N6O2
Molecular Weight612.78 g/mol
Exact Mass612.32
IUPAC Name4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1S,5R)-8-(pyridin-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol
SMILESOc1cc(-c2ccc3c(N4C[C@H]5CC[C@@H](C4)N5Cc4ccccn4)nc(OCC45CCCN4CCC5)nc3c2)c2ccccc2c1
InChIInChI=1S/C38H40N6O2/c45-31-19-26-7-1-2-9-32(26)34(21-31)27-10-13-33-35(20-27)40-37(46-25-38-14-5-17-43(38)18-6-15-38)41-36(33)42-23-29-11-12-30(24-42)44(29)22-28-8-3-4-16-39-28/h1-4,7-10,13,16,19-21,29-30,45H,5-6,11-12,14-15,17-18,22-25H2/t29-,30+
InChIKeyBKLFQPLROUKHFB-RNPORBBMSA-N
XLogP6.41
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1S,5R)-8-(pyridin-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol with MolForge

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Related Compounds

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol
CID 162766139
[3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(3R)-pyrrolidin-3-yl]methanone
CID 162766659
methyl 4-[(1R,5S)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanoate
CID 175854177
3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 162766401
2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide
CID 167400159
3-[(1R,5S)-3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanoic acid
CID 167400147
4-[4-[8-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 176801139
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166139916
4-[4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 177373450
1-[(1R,5S)-3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclopropane-1-sulfonamide
CID 167399810
tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 170945707
1-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol
CID 169228136

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1S,5R)-8-(pyridin-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1S,5R)-8-(pyridin-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol (CID 167400223) is 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1S,5R)-8-(pyridin-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1S,5R)-8-(pyridin-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1S,5R)-8-(pyridin-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol is Oc1cc(-c2ccc3c(N4C[C@H]5CC[C@@H](C4)N5Cc4ccccn4)nc(OCC45CCCN4CCC5)nc3c2)c2ccccc2c1.
What is the InChIKey of 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1S,5R)-8-(pyridin-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol?
The InChIKey is BKLFQPLROUKHFB-RNPORBBMSA-N. The full InChI is InChI=1S/C38H40N6O2/c45-31-19-26-7-1-2-9-32(26)34(21-31)27-10-13-33-35(20-27)40-37(46-25-38-14-5-17-43(38)18-6-15-38)41-36(33)42-23-29-11-12-30(24-42)44(29)22-28-8-3-4-16-39-28/h1-4,7-10,13,16,19-21,29-30,45H,5-6,11-12,14-15,17-18,22-25H2/t29-,30+.
What are the key properties of 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1S,5R)-8-(pyridin-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol?
4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1S,5R)-8-(pyridin-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 612.78 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1S,5R)-8-(pyridin-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 167400223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).