benzyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)anilino]piperidine-1-carboxylate

C27H35N7O2 — CID 169376245

IUPACbenzyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)anilino]piperidine-1-carboxylate
SMILESNC1=NC2(CCCCC2)N(c2ccc(NC3CCN(C(=O)OCc4ccccc4)CC3)cc2)C(N)=N1
InChIInChI=1S/C27H35N7O2/c28-24-31-25(29)34(27(32-24)15-5-2-6-16-27)23-11-9-21(10-12-23)30-22-13-17-33(18-14-22)26(35)36-19-20-7-3-1-4-8-20/h1,3-4,7-12,22,30H,2,5-6,13-19H2,(H4,28,29,31,32)
InChIKeyHNRFCFNIGHNHKW-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.01
Rot. Bonds5

About benzyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)anilino]piperidine-1-carboxylate

benzyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)anilino]piperidine-1-carboxylate (PubChem CID 169376245) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is benzyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)anilino]piperidine-1-carboxylate
PubChem CID169376245
Molecular FormulaC27H35N7O2
Molecular Weight489.62 g/mol
Exact Mass489.29
IUPAC Namebenzyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)anilino]piperidine-1-carboxylate
SMILESNC1=NC2(CCCCC2)N(c2ccc(NC3CCN(C(=O)OCc4ccccc4)CC3)cc2)C(N)=N1
InChIInChI=1S/C27H35N7O2/c28-24-31-25(29)34(27(32-24)15-5-2-6-16-27)23-11-9-21(10-12-23)30-22-13-17-33(18-14-22)26(35)36-19-20-7-3-1-4-8-20/h1,3-4,7-12,22,30H,2,5-6,13-19H2,(H4,28,29,31,32)
InChIKeyHNRFCFNIGHNHKW-UHFFFAOYSA-N
XLogP4.01
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263
benzyl 4-[4-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate
CID 168608705
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
1-[4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 169375520
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl 4-(piperidin-4-ylamino)piperidine-1-carboxylate
CID 170993979
benzyl (3R)-3-(cyclobutylamino)pyrrolidine-1-carboxylate
CID 175852571
benzyl 4-[(cyclohexylamino)methyl]piperidine-1-carboxylate
CID 170459943
benzyl 4-[(1-hydroxycyclopropyl)methoxy]piperidine-1-carboxylate
CID 129278212
benzyl piperidine-1-carboxylate
CID 158057698

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)anilino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)anilino]piperidine-1-carboxylate (CID 169376245) is benzyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)anilino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)anilino]piperidine-1-carboxylate is NC1=NC2(CCCCC2)N(c2ccc(NC3CCN(C(=O)OCc4ccccc4)CC3)cc2)C(N)=N1.
What is the InChIKey of benzyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)anilino]piperidine-1-carboxylate?
The InChIKey is HNRFCFNIGHNHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2/c28-24-31-25(29)34(27(32-24)15-5-2-6-16-27)23-11-9-21(10-12-23)30-22-13-17-33(18-14-22)26(35)36-19-20-7-3-1-4-8-20/h1,3-4,7-12,22,30H,2,5-6,13-19H2,(H4,28,29,31,32).
What are the key properties of benzyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)anilino]piperidine-1-carboxylate?
benzyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)anilino]piperidine-1-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 169376245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).