N-(2'-amino-3a-methylspiro[1,2,3,9a-tetrahydrocyclopenta[b]chromene-9,4'-5H-1,3-oxazole]-7-yl)-5-chloropyridine-2-carboxamide

C21H21ClN4O3 — CID 77323911

IUPACN-(2'-amino-3a-methylspiro[1,2,3,9a-tetrahydrocyclopenta[b]chromene-9,4'-5H-1,3-oxazole]-7-yl)-5-chloropyridine-2-carboxamide
SMILESCC12CCCC1C1(COC(N)=N1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1O2
InChIInChI=1S/C21H21ClN4O3/c1-20-8-2-3-17(20)21(11-28-19(23)26-21)14-9-13(5-7-16(14)29-20)25-18(27)15-6-4-12(22)10-24-15/h4-7,9-10,17H,2-3,8,11H2,1H3,(H2,23,26)(H,25,27)
InChIKeyIKECTOWANRTDPL-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.48
Rot. Bonds2

About N-(2'-amino-3a-methylspiro[1,2,3,9a-tetrahydrocyclopenta[b]chromene-9,4'-5H-1,3-oxazole]-7-yl)-5-chloropyridine-2-carboxamide

N-(2'-amino-3a-methylspiro[1,2,3,9a-tetrahydrocyclopenta[b]chromene-9,4'-5H-1,3-oxazole]-7-yl)-5-chloropyridine-2-carboxamide (PubChem CID 77323911) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is N-(2'-amino-3a-methylspiro[1,2,3,9a-tetrahydrocyclopenta[b]chromene-9,4'-5H-1,3-oxazole]-7-yl)-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2'-amino-3a-methylspiro[1,2,3,9a-tetrahydrocyclopenta[b]chromene-9,4'-5H-1,3-oxazole]-7-yl)-5-chloropyridine-2-carboxamide
PubChem CID77323911
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC NameN-(2'-amino-3a-methylspiro[1,2,3,9a-tetrahydrocyclopenta[b]chromene-9,4'-5H-1,3-oxazole]-7-yl)-5-chloropyridine-2-carboxamide
SMILESCC12CCCC1C1(COC(N)=N1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1O2
InChIInChI=1S/C21H21ClN4O3/c1-20-8-2-3-17(20)21(11-28-19(23)26-21)14-9-13(5-7-16(14)29-20)25-18(27)15-6-4-12(22)10-24-15/h4-7,9-10,17H,2-3,8,11H2,1H3,(H2,23,26)(H,25,27)
InChIKeyIKECTOWANRTDPL-UHFFFAOYSA-N
XLogP3.48
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(8aS)-2-amino-4,4a,5,6,7,8-hexahydro-3,1-benzoxazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 53251519
CID 123368464
CID 123368464
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-4aH-cyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 53250003
N-[(4S)-2-amino-3'-cyclopropylspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide
CID 71542621
N-(2'-aminospiro[2,3-dihydrochromene-4,4'-5,6-dihydro-1,3-thiazine]-6-yl)-5-chloropyridine-2-carboxamide;ethane
CID 143933560
N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 53251674
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide
CID 53241934
N-(2-amino-3'-bromospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-7'-yl)-5-chloropyridine-2-carboxamide
CID 78104844
CID 90055997
CID 90055997
(4aR)-2'-amino-7-(5-chloro-3-pyridinyl)-4a-methylspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2-ol
CID 67950145
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1,3-oxazole-4-carboxamide
CID 53241006
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-ethoxypyridine-2-carboxamide
CID 71305034

Frequently Asked Questions

What is the IUPAC name of N-(2'-amino-3a-methylspiro[1,2,3,9a-tetrahydrocyclopenta[b]chromene-9,4'-5H-1,3-oxazole]-7-yl)-5-chloropyridine-2-carboxamide?
The IUPAC name of N-(2'-amino-3a-methylspiro[1,2,3,9a-tetrahydrocyclopenta[b]chromene-9,4'-5H-1,3-oxazole]-7-yl)-5-chloropyridine-2-carboxamide (CID 77323911) is N-(2'-amino-3a-methylspiro[1,2,3,9a-tetrahydrocyclopenta[b]chromene-9,4'-5H-1,3-oxazole]-7-yl)-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-(2'-amino-3a-methylspiro[1,2,3,9a-tetrahydrocyclopenta[b]chromene-9,4'-5H-1,3-oxazole]-7-yl)-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-(2'-amino-3a-methylspiro[1,2,3,9a-tetrahydrocyclopenta[b]chromene-9,4'-5H-1,3-oxazole]-7-yl)-5-chloropyridine-2-carboxamide is CC12CCCC1C1(COC(N)=N1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1O2.
What is the InChIKey of N-(2'-amino-3a-methylspiro[1,2,3,9a-tetrahydrocyclopenta[b]chromene-9,4'-5H-1,3-oxazole]-7-yl)-5-chloropyridine-2-carboxamide?
The InChIKey is IKECTOWANRTDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-20-8-2-3-17(20)21(11-28-19(23)26-21)14-9-13(5-7-16(14)29-20)25-18(27)15-6-4-12(22)10-24-15/h4-7,9-10,17H,2-3,8,11H2,1H3,(H2,23,26)(H,25,27).
What are the key properties of N-(2'-amino-3a-methylspiro[1,2,3,9a-tetrahydrocyclopenta[b]chromene-9,4'-5H-1,3-oxazole]-7-yl)-5-chloropyridine-2-carboxamide?
N-(2'-amino-3a-methylspiro[1,2,3,9a-tetrahydrocyclopenta[b]chromene-9,4'-5H-1,3-oxazole]-7-yl)-5-chloropyridine-2-carboxamide has a molecular weight of 412.88 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2'-amino-3a-methylspiro[1,2,3,9a-tetrahydrocyclopenta[b]chromene-9,4'-5H-1,3-oxazole]-7-yl)-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 77323911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).