7-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C26H35N7O3S — CID 156600786

IUPAC7-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCC[C@H]1NC(=O)C1=C2NC(=O)N(c3cnc(NC(C)C)cc3C)C3CCNC(S1)C23
InChIInChI=1S/C26H35N7O3S/c1-5-20(34)30-15-7-6-8-16(15)31-24(35)23-22-21-17(9-10-27-25(21)37-23)33(26(36)32-22)18-12-28-19(11-14(18)4)29-13(2)3/h5,11-13,15-17,21,25,27H,1,6-10H2,2-4H3,(H,28,29)(H,30,34)(H,31,35)(H,32,36)/t15-,16+,17?,21?,25?/m0/s1
InChIKeyKVBQIZWBNAVMFD-LTXJDOALSA-N
MW525.68 g/mol
LogP2.34
Rot. Bonds7

About 7-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

7-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 156600786) has the molecular formula C26H35N7O3S and a molecular weight of 525.68 g/mol. Its IUPAC name is 7-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name7-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID156600786
Molecular FormulaC26H35N7O3S
Molecular Weight525.68 g/mol
Exact Mass525.25
IUPAC Name7-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCC[C@H]1NC(=O)C1=C2NC(=O)N(c3cnc(NC(C)C)cc3C)C3CCNC(S1)C23
InChIInChI=1S/C26H35N7O3S/c1-5-20(34)30-15-7-6-8-16(15)31-24(35)23-22-21-17(9-10-27-25(21)37-23)33(26(36)32-22)18-12-28-19(11-14(18)4)29-13(2)3/h5,11-13,15-17,21,25,27H,1,6-10H2,2-4H3,(H,28,29)(H,30,34)(H,31,35)(H,32,36)/t15-,16+,17?,21?,25?/m0/s1
InChIKeyKVBQIZWBNAVMFD-LTXJDOALSA-N
XLogP2.34
TPSA127.49 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The IUPAC name of 7-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 156600786) is 7-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.
What is the SMILES notation for 7-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The canonical SMILES for 7-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N[C@H]1CCC[C@H]1NC(=O)C1=C2NC(=O)N(c3cnc(NC(C)C)cc3C)C3CCNC(S1)C23.
What is the InChIKey of 7-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is KVBQIZWBNAVMFD-LTXJDOALSA-N. The full InChI is InChI=1S/C26H35N7O3S/c1-5-20(34)30-15-7-6-8-16(15)31-24(35)23-22-21-17(9-10-27-25(21)37-23)33(26(36)32-22)18-12-28-19(11-14(18)4)29-13(2)3/h5,11-13,15-17,21,25,27H,1,6-10H2,2-4H3,(H,28,29)(H,30,34)(H,31,35)(H,32,36)/t15-,16+,17?,21?,25?/m0/s1.
What are the key properties of 7-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
7-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 525.68 g/mol, XLogP of 2.34, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 156600786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).