ethane;N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-3-methoxy-4-(morpholin-4-ylmethyl)cyclohepta-2,4-diene-1-carboxamide

C28H35N5O3 — CID 143409965

IUPACethane;N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-3-methoxy-4-(morpholin-4-ylmethyl)cyclohepta-2,4-diene-1-carboxamide
SMILESCC.COC1=CC(C(=O)Nc2ccccc2-c2nc3ncccc3[nH]2)CCC=C1CN1CCOCC1
InChIInChI=1S/C26H29N5O3.C2H6/c1-33-23-16-18(6-4-7-19(23)17-31-12-14-34-15-13-31)26(32)29-21-9-3-2-8-20(21)24-28-22-10-5-11-27-25(22)30-24;1-2/h2-3,5,7-11,16,18H,4,6,12-15,17H2,1H3,(H,29,32)(H,27,28,30);1-2H3
InChIKeyBUFKOQFEKJVTGE-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.79
Rot. Bonds6

About ethane;N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-3-methoxy-4-(morpholin-4-ylmethyl)cyclohepta-2,4-diene-1-carboxamide

ethane;N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-3-methoxy-4-(morpholin-4-ylmethyl)cyclohepta-2,4-diene-1-carboxamide (PubChem CID 143409965) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is ethane;N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-3-methoxy-4-(morpholin-4-ylmethyl)cyclohepta-2,4-diene-1-carboxamide.

Molecular Properties

Compound Nameethane;N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-3-methoxy-4-(morpholin-4-ylmethyl)cyclohepta-2,4-diene-1-carboxamide
PubChem CID143409965
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Nameethane;N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-3-methoxy-4-(morpholin-4-ylmethyl)cyclohepta-2,4-diene-1-carboxamide
SMILESCC.COC1=CC(C(=O)Nc2ccccc2-c2nc3ncccc3[nH]2)CCC=C1CN1CCOCC1
InChIInChI=1S/C26H29N5O3.C2H6/c1-33-23-16-18(6-4-7-19(23)17-31-12-14-34-15-13-31)26(32)29-21-9-3-2-8-20(21)24-28-22-10-5-11-27-25(22)30-24;1-2/h2-3,5,7-11,16,18H,4,6,12-15,17H2,1H3,(H,29,32)(H,27,28,30);1-2H3
InChIKeyBUFKOQFEKJVTGE-UHFFFAOYSA-N
XLogP4.79
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-3-methoxy-4-(morpholin-4-ylmethyl)cyclohepta-2,4-diene-1-carboxamide?
The IUPAC name of ethane;N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-3-methoxy-4-(morpholin-4-ylmethyl)cyclohepta-2,4-diene-1-carboxamide (CID 143409965) is ethane;N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-3-methoxy-4-(morpholin-4-ylmethyl)cyclohepta-2,4-diene-1-carboxamide.
What is the SMILES notation for ethane;N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-3-methoxy-4-(morpholin-4-ylmethyl)cyclohepta-2,4-diene-1-carboxamide?
The canonical SMILES for ethane;N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-3-methoxy-4-(morpholin-4-ylmethyl)cyclohepta-2,4-diene-1-carboxamide is CC.COC1=CC(C(=O)Nc2ccccc2-c2nc3ncccc3[nH]2)CCC=C1CN1CCOCC1.
What is the InChIKey of ethane;N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-3-methoxy-4-(morpholin-4-ylmethyl)cyclohepta-2,4-diene-1-carboxamide?
The InChIKey is BUFKOQFEKJVTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3.C2H6/c1-33-23-16-18(6-4-7-19(23)17-31-12-14-34-15-13-31)26(32)29-21-9-3-2-8-20(21)24-28-22-10-5-11-27-25(22)30-24;1-2/h2-3,5,7-11,16,18H,4,6,12-15,17H2,1H3,(H,29,32)(H,27,28,30);1-2H3.
What are the key properties of ethane;N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-3-methoxy-4-(morpholin-4-ylmethyl)cyclohepta-2,4-diene-1-carboxamide?
ethane;N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-3-methoxy-4-(morpholin-4-ylmethyl)cyclohepta-2,4-diene-1-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-3-methoxy-4-(morpholin-4-ylmethyl)cyclohepta-2,4-diene-1-carboxamide is sourced from PubChem (CID 143409965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).