4-[1-amino-2-[(4-chloro-2,3-dihydro-1H-indene-1-carbonyl)amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide

C28H33ClN4O2 — CID 86763092

IUPAC4-[1-amino-2-[(4-chloro-2,3-dihydro-1H-indene-1-carbonyl)amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide
SMILESNC(CNC(=O)C1CCc2c(Cl)cccc21)C1C2CC3CC1CC(C(=O)Nc1ccncc1)(C3)C2
InChIInChI=1S/C28H33ClN4O2/c29-23-3-1-2-20-21(23)4-5-22(20)26(34)32-15-24(30)25-17-10-16-11-18(25)14-28(12-16,13-17)27(35)33-19-6-8-31-9-7-19/h1-3,6-9,16-18,22,24-25H,4-5,10-15,30H2,(H,32,34)(H,31,33,35)
InChIKeySVYXRJDIUHNGCF-UHFFFAOYSA-N
MW493.05 g/mol
LogP4.29
Rot. Bonds6

About 4-[1-amino-2-[(4-chloro-2,3-dihydro-1H-indene-1-carbonyl)amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide

4-[1-amino-2-[(4-chloro-2,3-dihydro-1H-indene-1-carbonyl)amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide (PubChem CID 86763092) has the molecular formula C28H33ClN4O2 and a molecular weight of 493.05 g/mol. Its IUPAC name is 4-[1-amino-2-[(4-chloro-2,3-dihydro-1H-indene-1-carbonyl)amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide.

Molecular Properties

Compound Name4-[1-amino-2-[(4-chloro-2,3-dihydro-1H-indene-1-carbonyl)amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide
PubChem CID86763092
Molecular FormulaC28H33ClN4O2
Molecular Weight493.05 g/mol
Exact Mass492.23
IUPAC Name4-[1-amino-2-[(4-chloro-2,3-dihydro-1H-indene-1-carbonyl)amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide
SMILESNC(CNC(=O)C1CCc2c(Cl)cccc21)C1C2CC3CC1CC(C(=O)Nc1ccncc1)(C3)C2
InChIInChI=1S/C28H33ClN4O2/c29-23-3-1-2-20-21(23)4-5-22(20)26(34)32-15-24(30)25-17-10-16-11-18(25)14-28(12-16,13-17)27(35)33-19-6-8-31-9-7-19/h1-3,6-9,16-18,22,24-25H,4-5,10-15,30H2,(H,32,34)(H,31,33,35)
InChIKeySVYXRJDIUHNGCF-UHFFFAOYSA-N
XLogP4.29
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.05
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-[(4-chloro-2,3-dihydro-1H-indene-1-carbonyl)amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide?
The IUPAC name of 4-[1-amino-2-[(4-chloro-2,3-dihydro-1H-indene-1-carbonyl)amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide (CID 86763092) is 4-[1-amino-2-[(4-chloro-2,3-dihydro-1H-indene-1-carbonyl)amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide.
What is the SMILES notation for 4-[1-amino-2-[(4-chloro-2,3-dihydro-1H-indene-1-carbonyl)amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide?
The canonical SMILES for 4-[1-amino-2-[(4-chloro-2,3-dihydro-1H-indene-1-carbonyl)amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide is NC(CNC(=O)C1CCc2c(Cl)cccc21)C1C2CC3CC1CC(C(=O)Nc1ccncc1)(C3)C2.
What is the InChIKey of 4-[1-amino-2-[(4-chloro-2,3-dihydro-1H-indene-1-carbonyl)amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide?
The InChIKey is SVYXRJDIUHNGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O2/c29-23-3-1-2-20-21(23)4-5-22(20)26(34)32-15-24(30)25-17-10-16-11-18(25)14-28(12-16,13-17)27(35)33-19-6-8-31-9-7-19/h1-3,6-9,16-18,22,24-25H,4-5,10-15,30H2,(H,32,34)(H,31,33,35).
What are the key properties of 4-[1-amino-2-[(4-chloro-2,3-dihydro-1H-indene-1-carbonyl)amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide?
4-[1-amino-2-[(4-chloro-2,3-dihydro-1H-indene-1-carbonyl)amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide has a molecular weight of 493.05 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-[(4-chloro-2,3-dihydro-1H-indene-1-carbonyl)amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide is sourced from PubChem (CID 86763092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).