tert-butyl 6-chloro-3-[[(1R)-1-(2-cyclobutyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate

C27H31ClN2O4 — CID 169268883

IUPACtert-butyl 6-chloro-3-[[(1R)-1-(2-cyclobutyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)OC(C)(C)C)c2oc(C3CCC3)c(C)c(=O)c2c1
InChIInChI=1S/C27H31ClN2O4/c1-14-12-18(25-19(13-14)23(31)15(2)24(33-25)17-8-7-9-17)16(3)29-20-10-11-21(28)30-22(20)26(32)34-27(4,5)6/h10-13,16-17,29H,7-9H2,1-6H3/t16-/m1/s1
InChIKeyGVSXYXORNMFZSI-MRXNPFEDSA-N
MW483.01 g/mol
LogP6.85
Rot. Bonds5

About tert-butyl 6-chloro-3-[[(1R)-1-(2-cyclobutyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate

tert-butyl 6-chloro-3-[[(1R)-1-(2-cyclobutyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate (PubChem CID 169268883) has the molecular formula C27H31ClN2O4 and a molecular weight of 483.01 g/mol. Its IUPAC name is tert-butyl 6-chloro-3-[[(1R)-1-(2-cyclobutyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-3-[[(1R)-1-(2-cyclobutyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate
PubChem CID169268883
Molecular FormulaC27H31ClN2O4
Molecular Weight483.01 g/mol
Exact Mass482.20
IUPAC Nametert-butyl 6-chloro-3-[[(1R)-1-(2-cyclobutyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)OC(C)(C)C)c2oc(C3CCC3)c(C)c(=O)c2c1
InChIInChI=1S/C27H31ClN2O4/c1-14-12-18(25-19(13-14)23(31)15(2)24(33-25)17-8-7-9-17)16(3)29-20-10-11-21(28)30-22(20)26(32)34-27(4,5)6/h10-13,16-17,29H,7-9H2,1-6H3/t16-/m1/s1
InChIKeyGVSXYXORNMFZSI-MRXNPFEDSA-N
XLogP6.85
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.01
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

US11649227, Example 400
CID 156876279
US11649227, Example 310
CID 156876454
US11649227, Example 297
CID 156876733
US11649227, Example 308
CID 156876740
US11649227, Example 300
CID 156876197
US11649227, Example 298
CID 156876214
US11649227, Example 296
CID 156876280
US11649227, Example 305
CID 156876285
US11649227, Example 309
CID 156876317
US11649227, Example 50
CID 156876603
US11649227, Example 302
CID 156876652
US11649227, Example 256
CID 156876699

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-3-[[(1R)-1-(2-cyclobutyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-chloro-3-[[(1R)-1-(2-cyclobutyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate (CID 169268883) is tert-butyl 6-chloro-3-[[(1R)-1-(2-cyclobutyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-3-[[(1R)-1-(2-cyclobutyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-3-[[(1R)-1-(2-cyclobutyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)OC(C)(C)C)c2oc(C3CCC3)c(C)c(=O)c2c1.
What is the InChIKey of tert-butyl 6-chloro-3-[[(1R)-1-(2-cyclobutyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate?
The InChIKey is GVSXYXORNMFZSI-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H31ClN2O4/c1-14-12-18(25-19(13-14)23(31)15(2)24(33-25)17-8-7-9-17)16(3)29-20-10-11-21(28)30-22(20)26(32)34-27(4,5)6/h10-13,16-17,29H,7-9H2,1-6H3/t16-/m1/s1.
What are the key properties of tert-butyl 6-chloro-3-[[(1R)-1-(2-cyclobutyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate?
tert-butyl 6-chloro-3-[[(1R)-1-(2-cyclobutyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate has a molecular weight of 483.01 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-3-[[(1R)-1-(2-cyclobutyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 169268883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).