(3R,4R)-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-amine

C20H23N5O2 — CID 154855088

IUPAC(3R,4R)-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-amine
SMILESCc1nc([C@@H]2COC[C@@H]2NCc2ccc(Oc3cccnc3)c(C)c2)n[nH]1
InChIInChI=1S/C20H23N5O2/c1-13-8-15(5-6-19(13)27-16-4-3-7-21-10-16)9-22-18-12-26-11-17(18)20-23-14(2)24-25-20/h3-8,10,17-18,22H,9,11-12H2,1-2H3,(H,23,24,25)/t17-,18+/m1/s1
InChIKeyTXRPQDKKVFJOAN-MSOLQXFVSA-N
MW365.44 g/mol
LogP2.88
Rot. Bonds6

About (3R,4R)-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-amine

(3R,4R)-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-amine (PubChem CID 154855088) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is (3R,4R)-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-amine.

Molecular Properties

Compound Name(3R,4R)-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-amine
PubChem CID154855088
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name(3R,4R)-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-amine
SMILESCc1nc([C@@H]2COC[C@@H]2NCc2ccc(Oc3cccnc3)c(C)c2)n[nH]1
InChIInChI=1S/C20H23N5O2/c1-13-8-15(5-6-19(13)27-16-4-3-7-21-10-16)9-22-18-12-26-11-17(18)20-23-14(2)24-25-20/h3-8,10,17-18,22H,9,11-12H2,1-2H3,(H,23,24,25)/t17-,18+/m1/s1
InChIKeyTXRPQDKKVFJOAN-MSOLQXFVSA-N
XLogP2.88
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-amine?
The IUPAC name of (3R,4R)-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-amine (CID 154855088) is (3R,4R)-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-amine.
What is the SMILES notation for (3R,4R)-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-amine?
The canonical SMILES for (3R,4R)-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-amine is Cc1nc([C@@H]2COC[C@@H]2NCc2ccc(Oc3cccnc3)c(C)c2)n[nH]1.
What is the InChIKey of (3R,4R)-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-amine?
The InChIKey is TXRPQDKKVFJOAN-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-13-8-15(5-6-19(13)27-16-4-3-7-21-10-16)9-22-18-12-26-11-17(18)20-23-14(2)24-25-20/h3-8,10,17-18,22H,9,11-12H2,1-2H3,(H,23,24,25)/t17-,18+/m1/s1.
What are the key properties of (3R,4R)-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-amine?
(3R,4R)-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-amine has a molecular weight of 365.44 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-amine is sourced from PubChem (CID 154855088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).