tert-butyl N-[2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)ethyl]-N-methylcarbamate

C24H31N5O4 — CID 90448235

IUPACtert-butyl N-[2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)ethyl]-N-methylcarbamate
SMILESCN(CCN1CCOc2cccc(c2)-c2cnn3ccc(nc23)OCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H31N5O4/c1-24(2,3)33-23(30)27(4)10-11-28-12-14-31-19-7-5-6-18(16-19)20-17-25-29-9-8-21(26-22(20)29)32-15-13-28/h5-9,16-17H,10-15H2,1-4H3
InChIKeyAKWQPOREDINPPB-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.34
Rot. Bonds3

About tert-butyl N-[2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)ethyl]-N-methylcarbamate

tert-butyl N-[2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)ethyl]-N-methylcarbamate (PubChem CID 90448235) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is tert-butyl N-[2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)ethyl]-N-methylcarbamate
PubChem CID90448235
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Nametert-butyl N-[2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)ethyl]-N-methylcarbamate
SMILESCN(CCN1CCOc2cccc(c2)-c2cnn3ccc(nc23)OCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H31N5O4/c1-24(2,3)33-23(30)27(4)10-11-28-12-14-31-19-7-5-6-18(16-19)20-17-25-29-9-8-21(26-22(20)29)32-15-13-28/h5-9,16-17H,10-15H2,1-4H3
InChIKeyAKWQPOREDINPPB-UHFFFAOYSA-N
XLogP3.34
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)ethyl]-N-methylcarbamate with MolForge

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Related Compounds

N-[2-(dimethylamino)ethyl]-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-13-carboxamide
CID 71542012
(14S)-16-methyl-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
CID 138605103
tert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 176742069
N-[2-(dimethylamino)ethyl]-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-13-carboxamide;7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-ylmethanol;11-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;11-methyl-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;10-(3-pyrrolidin-1-ylpropyl)-7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;N-(3-pyrrolidin-1-ylpropyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-13-carboxamide
CID 159649237
10-O,13-O-ditert-butyl 4-O-methyl 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene-4,10,13-tricarboxylate
CID 90293734
(2S)-2-[3-[5-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]propanoic acid
CID 90451156
tert-butyl N-[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate
CID 90293695
tert-butyl N-[3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate
CID 90293696
14-oxa-7,11,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene
CID 90451143
7-oxa-11,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
CID 137006950
tert-butyl N-(3-chloropropylsulfonyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]carbamate
CID 90293677
tert-butyl N-[3-[(2,8-dibenzyl-6-phenylimidazo[1,2-a]pyrazin-3-yl)oxycarbonyl-(3-morpholin-4-ylpropyl)amino]propyl]-N-methylcarbamate
CID 118260728

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)ethyl]-N-methylcarbamate (CID 90448235) is tert-butyl N-[2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)ethyl]-N-methylcarbamate is CN(CCN1CCOc2cccc(c2)-c2cnn3ccc(nc23)OCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)ethyl]-N-methylcarbamate?
The InChIKey is AKWQPOREDINPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-24(2,3)33-23(30)27(4)10-11-28-12-14-31-19-7-5-6-18(16-19)20-17-25-29-9-8-21(26-22(20)29)32-15-13-28/h5-9,16-17H,10-15H2,1-4H3.
What are the key properties of tert-butyl N-[2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)ethyl]-N-methylcarbamate?
tert-butyl N-[2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)ethyl]-N-methylcarbamate has a molecular weight of 453.54 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)ethyl]-N-methylcarbamate is sourced from PubChem (CID 90448235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).