4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide

C30H37N9O3 — CID 170665271

IUPAC4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC=C(c2ccc(-c3nnc(-c4ccc(C5=CCN(/C(N)=N/[H])CC5)cc4OC)n3CCO)c(OC)c2)CC1
InChIInChI=1S/C30H37N9O3/c1-41-25-17-21(19-7-11-37(12-8-19)29(31)32)3-5-23(25)27-35-36-28(39(27)15-16-40)24-6-4-22(18-26(24)42-2)20-9-13-38(14-10-20)30(33)34/h3-7,9,17-18,40H,8,10-16H2,1-2H3,(H3,31,32)(H3,33,34)
InChIKeyWPQGFHGEAXWQLV-UHFFFAOYSA-N
MW571.69 g/mol
LogP2.59
Rot. Bonds8

About 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide

4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide (PubChem CID 170665271) has the molecular formula C30H37N9O3 and a molecular weight of 571.69 g/mol. Its IUPAC name is 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide.

Molecular Properties

Compound Name4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
PubChem CID170665271
Molecular FormulaC30H37N9O3
Molecular Weight571.69 g/mol
Exact Mass571.30
IUPAC Name4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC=C(c2ccc(-c3nnc(-c4ccc(C5=CCN(/C(N)=N/[H])CC5)cc4OC)n3CCO)c(OC)c2)CC1
InChIInChI=1S/C30H37N9O3/c1-41-25-17-21(19-7-11-37(12-8-19)29(31)32)3-5-23(25)27-35-36-28(39(27)15-16-40)24-6-4-22(18-26(24)42-2)20-9-13-38(14-10-20)30(33)34/h3-7,9,17-18,40H,8,10-16H2,1-2H3,(H3,31,32)(H3,33,34)
InChIKeyWPQGFHGEAXWQLV-UHFFFAOYSA-N
XLogP2.59
TPSA175.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.69
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide?
The IUPAC name of 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide (CID 170665271) is 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide.
What is the SMILES notation for 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide?
The canonical SMILES for 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide is [H]/N=C(\N)N1CC=C(c2ccc(-c3nnc(-c4ccc(C5=CCN(/C(N)=N/[H])CC5)cc4OC)n3CCO)c(OC)c2)CC1.
What is the InChIKey of 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide?
The InChIKey is WPQGFHGEAXWQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O3/c1-41-25-17-21(19-7-11-37(12-8-19)29(31)32)3-5-23(25)27-35-36-28(39(27)15-16-40)24-6-4-22(18-26(24)42-2)20-9-13-38(14-10-20)30(33)34/h3-7,9,17-18,40H,8,10-16H2,1-2H3,(H3,31,32)(H3,33,34).
What are the key properties of 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide?
4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide has a molecular weight of 571.69 g/mol, XLogP of 2.59, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide is sourced from PubChem (CID 170665271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).