tert-butyl formate;4-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxy-1,9-diazatricyclo[4.3.0.02,7]nona-2(7),3,5,8-tetraen-8-yl)benzamide

C31H35N5O4 — CID 174701755

IUPACtert-butyl formate;4-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxy-1,9-diazatricyclo[4.3.0.02,7]nona-2(7),3,5,8-tetraen-8-yl)benzamide
SMILESCC(C)(C)OC=O.CN1CCN(c2ccc(C(=O)Nc3nn4c5cc(OCc6ccccc6)cc4c35)cc2)CC1
InChIInChI=1S/C26H25N5O2.C5H10O2/c1-29-11-13-30(14-12-29)20-9-7-19(8-10-20)26(32)27-25-24-22-15-21(16-23(24)31(22)28-25)33-17-18-5-3-2-4-6-18;1-5(2,3)7-4-6/h2-10,15-16H,11-14,17H2,1H3,(H,27,28,32);4H,1-3H3
InChIKeyIFOZUDDRRSYOIN-UHFFFAOYSA-N
MW541.65 g/mol
LogP4.90
Rot. Bonds7

About tert-butyl formate;4-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxy-1,9-diazatricyclo[4.3.0.02,7]nona-2(7),3,5,8-tetraen-8-yl)benzamide

tert-butyl formate;4-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxy-1,9-diazatricyclo[4.3.0.02,7]nona-2(7),3,5,8-tetraen-8-yl)benzamide (PubChem CID 174701755) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is tert-butyl formate;4-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxy-1,9-diazatricyclo[4.3.0.02,7]nona-2(7),3,5,8-tetraen-8-yl)benzamide.

Molecular Properties

Compound Nametert-butyl formate;4-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxy-1,9-diazatricyclo[4.3.0.02,7]nona-2(7),3,5,8-tetraen-8-yl)benzamide
PubChem CID174701755
Molecular FormulaC31H35N5O4
Molecular Weight541.65 g/mol
Exact Mass541.27
IUPAC Nametert-butyl formate;4-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxy-1,9-diazatricyclo[4.3.0.02,7]nona-2(7),3,5,8-tetraen-8-yl)benzamide
SMILESCC(C)(C)OC=O.CN1CCN(c2ccc(C(=O)Nc3nn4c5cc(OCc6ccccc6)cc4c35)cc2)CC1
InChIInChI=1S/C26H25N5O2.C5H10O2/c1-29-11-13-30(14-12-29)20-9-7-19(8-10-20)26(32)27-25-24-22-15-21(16-23(24)31(22)28-25)33-17-18-5-3-2-4-6-18;1-5(2,3)7-4-6/h2-10,15-16H,11-14,17H2,1H3,(H,27,28,32);4H,1-3H3
InChIKeyIFOZUDDRRSYOIN-UHFFFAOYSA-N
XLogP4.90
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylpiperazin-1-yl)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
CID 46244124
tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenylmethoxyethoxy)indazole-1-carboxylate
CID 70983295
tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenyl-1-pyrrolidin-2-ylethoxy)indazole-1-carboxylate
CID 90005732
tert-butyl 3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-phenylmethoxyindazole-1-carboxylate
CID 86659258
benzyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate
CID 158697985
4-(4-methylpiperazin-1-yl)-N-[6-(2-phenoxyethoxy)-1H-indazol-3-yl]benzamide
CID 70982216
4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 78804591
N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-phenylmethoxybenzamide
CID 2960552
methyl 1-[4-(4-methylpiperazin-1-yl)benzoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thieno[3,2-c]pyrazole-5-carboxylate
CID 68828468
benzyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
CID 67030608
4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
CID 46244209
benzyl-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamic acid
CID 70654869

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;4-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxy-1,9-diazatricyclo[4.3.0.02,7]nona-2(7),3,5,8-tetraen-8-yl)benzamide?
The IUPAC name of tert-butyl formate;4-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxy-1,9-diazatricyclo[4.3.0.02,7]nona-2(7),3,5,8-tetraen-8-yl)benzamide (CID 174701755) is tert-butyl formate;4-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxy-1,9-diazatricyclo[4.3.0.02,7]nona-2(7),3,5,8-tetraen-8-yl)benzamide.
What is the SMILES notation for tert-butyl formate;4-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxy-1,9-diazatricyclo[4.3.0.02,7]nona-2(7),3,5,8-tetraen-8-yl)benzamide?
The canonical SMILES for tert-butyl formate;4-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxy-1,9-diazatricyclo[4.3.0.02,7]nona-2(7),3,5,8-tetraen-8-yl)benzamide is CC(C)(C)OC=O.CN1CCN(c2ccc(C(=O)Nc3nn4c5cc(OCc6ccccc6)cc4c35)cc2)CC1.
What is the InChIKey of tert-butyl formate;4-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxy-1,9-diazatricyclo[4.3.0.02,7]nona-2(7),3,5,8-tetraen-8-yl)benzamide?
The InChIKey is IFOZUDDRRSYOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2.C5H10O2/c1-29-11-13-30(14-12-29)20-9-7-19(8-10-20)26(32)27-25-24-22-15-21(16-23(24)31(22)28-25)33-17-18-5-3-2-4-6-18;1-5(2,3)7-4-6/h2-10,15-16H,11-14,17H2,1H3,(H,27,28,32);4H,1-3H3.
What are the key properties of tert-butyl formate;4-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxy-1,9-diazatricyclo[4.3.0.02,7]nona-2(7),3,5,8-tetraen-8-yl)benzamide?
tert-butyl formate;4-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxy-1,9-diazatricyclo[4.3.0.02,7]nona-2(7),3,5,8-tetraen-8-yl)benzamide has a molecular weight of 541.65 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;4-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxy-1,9-diazatricyclo[4.3.0.02,7]nona-2(7),3,5,8-tetraen-8-yl)benzamide is sourced from PubChem (CID 174701755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).