3-chloro-N-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-(oxan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)aniline

C30H33ClN6O3 — CID 68953150

IUPAC3-chloro-N-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-(oxan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)aniline
SMILESCOc1ccc(N(Cc2cccnc2)c2ccc(-c3nnn(C4CCCCO4)n3)c(Cl)c2)cc1OC1CCCC1
InChIInChI=1S/C30H33ClN6O3/c1-38-27-14-12-23(18-28(27)40-24-8-2-3-9-24)36(20-21-7-6-15-32-19-21)22-11-13-25(26(31)17-22)30-33-35-37(34-30)29-10-4-5-16-39-29/h6-7,11-15,17-19,24,29H,2-5,8-10,16,20H2,1H3
InChIKeyVZGIKSURQNPGDM-UHFFFAOYSA-N
MW561.09 g/mol
LogP6.76
Rot. Bonds9

About 3-chloro-N-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-(oxan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)aniline

3-chloro-N-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-(oxan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)aniline (PubChem CID 68953150) has the molecular formula C30H33ClN6O3 and a molecular weight of 561.09 g/mol. Its IUPAC name is 3-chloro-N-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-(oxan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-(oxan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)aniline
PubChem CID68953150
Molecular FormulaC30H33ClN6O3
Molecular Weight561.09 g/mol
Exact Mass560.23
IUPAC Name3-chloro-N-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-(oxan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)aniline
SMILESCOc1ccc(N(Cc2cccnc2)c2ccc(-c3nnn(C4CCCCO4)n3)c(Cl)c2)cc1OC1CCCC1
InChIInChI=1S/C30H33ClN6O3/c1-38-27-14-12-23(18-28(27)40-24-8-2-3-9-24)36(20-21-7-6-15-32-19-21)22-11-13-25(26(31)17-22)30-33-35-37(34-30)29-10-4-5-16-39-29/h6-7,11-15,17-19,24,29H,2-5,8-10,16,20H2,1H3
InChIKeyVZGIKSURQNPGDM-UHFFFAOYSA-N
XLogP6.76
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.09
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-(oxan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 3-chloro-N-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-(oxan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)aniline (CID 68953150) is 3-chloro-N-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-(oxan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-N-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-(oxan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 3-chloro-N-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-(oxan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)aniline is COc1ccc(N(Cc2cccnc2)c2ccc(-c3nnn(C4CCCCO4)n3)c(Cl)c2)cc1OC1CCCC1.
What is the InChIKey of 3-chloro-N-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-(oxan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is VZGIKSURQNPGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O3/c1-38-27-14-12-23(18-28(27)40-24-8-2-3-9-24)36(20-21-7-6-15-32-19-21)22-11-13-25(26(31)17-22)30-33-35-37(34-30)29-10-4-5-16-39-29/h6-7,11-15,17-19,24,29H,2-5,8-10,16,20H2,1H3.
What are the key properties of 3-chloro-N-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-(oxan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)aniline?
3-chloro-N-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-(oxan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 561.09 g/mol, XLogP of 6.76, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-(oxan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 68953150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).