3-[2-[(2S)-2-cyclobutyl-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridin-8-yl]ethyl]cyclopentane-1,2-diol

C23H30N2O2 — CID 175709457

IUPAC3-[2-[(2S)-2-cyclobutyl-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridin-8-yl]ethyl]cyclopentane-1,2-diol
SMILESOC1CCC(CCc2ccc3cc4c(nc3c2)N[C@H](C2CCC2)CC4)C1O
InChIInChI=1S/C23H30N2O2/c26-21-11-9-16(22(21)27)6-4-14-5-7-17-13-18-8-10-19(15-2-1-3-15)24-23(18)25-20(17)12-14/h5,7,12-13,15-16,19,21-22,26-27H,1-4,6,8-11H2,(H,24,25)/t16?,19-,21?,22?/m0/s1
InChIKeyPGLZLJOKZAVLPX-CAWAVKPOSA-N
MW366.51 g/mol
LogP3.83
Rot. Bonds4

About 3-[2-[(2S)-2-cyclobutyl-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridin-8-yl]ethyl]cyclopentane-1,2-diol

3-[2-[(2S)-2-cyclobutyl-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridin-8-yl]ethyl]cyclopentane-1,2-diol (PubChem CID 175709457) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 3-[2-[(2S)-2-cyclobutyl-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridin-8-yl]ethyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name3-[2-[(2S)-2-cyclobutyl-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridin-8-yl]ethyl]cyclopentane-1,2-diol
PubChem CID175709457
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name3-[2-[(2S)-2-cyclobutyl-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridin-8-yl]ethyl]cyclopentane-1,2-diol
SMILESOC1CCC(CCc2ccc3cc4c(nc3c2)N[C@H](C2CCC2)CC4)C1O
InChIInChI=1S/C23H30N2O2/c26-21-11-9-16(22(21)27)6-4-14-5-7-17-13-18-8-10-19(15-2-1-3-15)24-23(18)25-20(17)12-14/h5,7,12-13,15-16,19,21-22,26-27H,1-4,6,8-11H2,(H,24,25)/t16?,19-,21?,22?/m0/s1
InChIKeyPGLZLJOKZAVLPX-CAWAVKPOSA-N
XLogP3.83
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 166596482
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CID 171359856
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CID 146376657
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CID 166726913
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CID 175769883
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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-2-cyclobutyl-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridin-8-yl]ethyl]cyclopentane-1,2-diol?
The IUPAC name of 3-[2-[(2S)-2-cyclobutyl-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridin-8-yl]ethyl]cyclopentane-1,2-diol (CID 175709457) is 3-[2-[(2S)-2-cyclobutyl-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridin-8-yl]ethyl]cyclopentane-1,2-diol.
What is the SMILES notation for 3-[2-[(2S)-2-cyclobutyl-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridin-8-yl]ethyl]cyclopentane-1,2-diol?
The canonical SMILES for 3-[2-[(2S)-2-cyclobutyl-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridin-8-yl]ethyl]cyclopentane-1,2-diol is OC1CCC(CCc2ccc3cc4c(nc3c2)N[C@H](C2CCC2)CC4)C1O.
What is the InChIKey of 3-[2-[(2S)-2-cyclobutyl-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridin-8-yl]ethyl]cyclopentane-1,2-diol?
The InChIKey is PGLZLJOKZAVLPX-CAWAVKPOSA-N. The full InChI is InChI=1S/C23H30N2O2/c26-21-11-9-16(22(21)27)6-4-14-5-7-17-13-18-8-10-19(15-2-1-3-15)24-23(18)25-20(17)12-14/h5,7,12-13,15-16,19,21-22,26-27H,1-4,6,8-11H2,(H,24,25)/t16?,19-,21?,22?/m0/s1.
What are the key properties of 3-[2-[(2S)-2-cyclobutyl-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridin-8-yl]ethyl]cyclopentane-1,2-diol?
3-[2-[(2S)-2-cyclobutyl-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridin-8-yl]ethyl]cyclopentane-1,2-diol has a molecular weight of 366.51 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S)-2-cyclobutyl-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridin-8-yl]ethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 175709457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).