N-(2-morpholin-4-ylethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C27H37N5O3 — CID 155995356

IUPACN-(2-morpholin-4-ylethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESO=C(NCCN1CCOCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1
InChIInChI=1S/C27H37N5O3/c33-26(30-12-14-31-15-17-35-18-16-31)22-8-9-25-24(19-22)21-28-10-4-2-1-3-5-13-32(25)27(34)23-7-6-11-29-20-23/h6-9,11,19-20,28H,1-5,10,12-18,21H2,(H,30,33)
InChIKeyFRIGNIHHPZQWEL-UHFFFAOYSA-N
MW479.63 g/mol
LogP2.84
Rot. Bonds5

About N-(2-morpholin-4-ylethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

N-(2-morpholin-4-ylethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155995356) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
PubChem CID155995356
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC NameN-(2-morpholin-4-ylethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESO=C(NCCN1CCOCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1
InChIInChI=1S/C27H37N5O3/c33-26(30-12-14-31-15-17-35-18-16-31)22-8-9-25-24(19-22)21-28-10-4-2-1-3-5-13-32(25)27(34)23-7-6-11-29-20-23/h6-9,11,19-20,28H,1-5,10,12-18,21H2,(H,30,33)
InChIKeyFRIGNIHHPZQWEL-UHFFFAOYSA-N
XLogP2.84
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2-chlorophenyl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995332
2-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995344
N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995360
N-[(3,5-dimethoxyphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995318
N-(2-imidazol-1-ylethyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995198
pyridin-3-yl-[14-(pyridin-3-ylmethylamino)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]methanone
CID 110069425
pyridin-3-yl-(14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)methanone
CID 155992225
N-benzyl-N-(2-hydroxyethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995300
N-(4-imidazol-1-ylbutyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995203
N-[2-[5-(methanesulfonamido)pyrazol-1-yl]ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995215
N-[2-(4-chlorophenyl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995173
N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995190

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155995356) is N-(2-morpholin-4-ylethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is O=C(NCCN1CCOCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The InChIKey is FRIGNIHHPZQWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3/c33-26(30-12-14-31-15-17-35-18-16-31)22-8-9-25-24(19-22)21-28-10-4-2-1-3-5-13-32(25)27(34)23-7-6-11-29-20-23/h6-9,11,19-20,28H,1-5,10,12-18,21H2,(H,30,33).
What are the key properties of N-(2-morpholin-4-ylethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
N-(2-morpholin-4-ylethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 479.63 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155995356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).