N-[2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4-pyren-1-ylbutanamide

C47H45N7O2 — CID 138529930

IUPACN-[2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4-pyren-1-ylbutanamide
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)Nc1cccnc1CN(Cc1ccccn1)CC(O)CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C47H45N7O2/c55-41(31-53(28-38-13-1-4-24-48-38)29-39-14-2-5-25-49-39)32-54(30-40-15-3-6-26-50-40)33-44-43(16-9-27-51-44)52-45(56)17-8-10-34-18-19-37-21-20-35-11-7-12-36-22-23-42(34)47(37)46(35)36/h1-7,9,11-16,18-27,41,55H,8,10,17,28-33H2,(H,52,56)
InChIKeyHKHYGUNGCZJNGH-UHFFFAOYSA-N
MW739.92 g/mol
LogP8.19
Rot. Bonds17

About N-[2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4-pyren-1-ylbutanamide

N-[2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4-pyren-1-ylbutanamide (PubChem CID 138529930) has the molecular formula C47H45N7O2 and a molecular weight of 739.92 g/mol. Its IUPAC name is N-[2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4-pyren-1-ylbutanamide.

Molecular Properties

Compound NameN-[2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4-pyren-1-ylbutanamide
PubChem CID138529930
Molecular FormulaC47H45N7O2
Molecular Weight739.92 g/mol
Exact Mass739.36
IUPAC NameN-[2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4-pyren-1-ylbutanamide
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)Nc1cccnc1CN(Cc1ccccn1)CC(O)CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C47H45N7O2/c55-41(31-53(28-38-13-1-4-24-48-38)29-39-14-2-5-25-49-39)32-54(30-40-15-3-6-26-50-40)33-44-43(16-9-27-51-44)52-45(56)17-8-10-34-18-19-37-21-20-35-11-7-12-36-22-23-42(34)47(37)46(35)36/h1-7,9,11-16,18-27,41,55H,8,10,17,28-33H2,(H,52,56)
InChIKeyHKHYGUNGCZJNGH-UHFFFAOYSA-N
XLogP8.19
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.92
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4-pyren-1-ylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(3-pyren-1-ylpropanoylamino)ethyl]pyridine-4-carboxamide
CID 155068859
zinc 9-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylnonan-4-one
CID 162300896
N-naphthalen-1-yl-2-pyridin-2-ylacetamide
CID 110468215
acetic acid;bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol);manganese
CID 158480900
N-(1,3-dihydroxypropan-2-yl)-5-pyren-1-ylpentanamide
CID 155346566
2-[2-[[2-oxo-2-(quinolin-8-ylamino)ethyl]-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-N-quinolin-8-ylacetamide
CID 101498940
N-cyclopenta-1,3-dien-1-yl-4-pyren-1-ylbutanamide
CID 177421250
1-[bis(pyridin-2-ylmethyl)amino]-3-[(6-tert-butyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol
CID 138529927
N-(2-hydroxyphenyl)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]acetamide
CID 155804068
zinc;acetic acid;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol;zinc;dihexafluorophosphate
CID 90472653
2-pyren-4-yl-N-quinolin-8-ylacetamide
CID 52934707
N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]pyrazin-2-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 102272513

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4-pyren-1-ylbutanamide?
The IUPAC name of N-[2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4-pyren-1-ylbutanamide (CID 138529930) is N-[2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4-pyren-1-ylbutanamide.
What is the SMILES notation for N-[2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4-pyren-1-ylbutanamide?
The canonical SMILES for N-[2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4-pyren-1-ylbutanamide is O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)Nc1cccnc1CN(Cc1ccccn1)CC(O)CN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of N-[2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4-pyren-1-ylbutanamide?
The InChIKey is HKHYGUNGCZJNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45N7O2/c55-41(31-53(28-38-13-1-4-24-48-38)29-39-14-2-5-25-49-39)32-54(30-40-15-3-6-26-50-40)33-44-43(16-9-27-51-44)52-45(56)17-8-10-34-18-19-37-21-20-35-11-7-12-36-22-23-42(34)47(37)46(35)36/h1-7,9,11-16,18-27,41,55H,8,10,17,28-33H2,(H,52,56).
What are the key properties of N-[2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4-pyren-1-ylbutanamide?
N-[2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4-pyren-1-ylbutanamide has a molecular weight of 739.92 g/mol, XLogP of 8.19, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4-pyren-1-ylbutanamide is sourced from PubChem (CID 138529930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).