tert-butyl N-[(3R)-1-(2-amino-5,6,7a,8,9,10,11,11a-octahydro-[1]benzofuro[2,3-h]quinazolin-4-yl)pyrrolidin-3-yl]carbamate

C23H33N5O3 — CID 86635262

IUPACtert-butyl N-[(3R)-1-(2-amino-5,6,7a,8,9,10,11,11a-octahydro-[1]benzofuro[2,3-h]quinazolin-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2nc(N)nc3c2CCC2=C3C3CCCCC3O2)C1
InChIInChI=1S/C23H33N5O3/c1-23(2,3)31-22(29)25-13-10-11-28(12-13)20-15-8-9-17-18(19(15)26-21(24)27-20)14-6-4-5-7-16(14)30-17/h13-14,16H,4-12H2,1-3H3,(H,25,29)(H2,24,26,27)/t13-,14?,16?/m1/s1
InChIKeyWRTKYDCMDIWEEZ-VQCLRJIVSA-N
MW427.55 g/mol
LogP3.41
Rot. Bonds2

About tert-butyl N-[(3R)-1-(2-amino-5,6,7a,8,9,10,11,11a-octahydro-[1]benzofuro[2,3-h]quinazolin-4-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(2-amino-5,6,7a,8,9,10,11,11a-octahydro-[1]benzofuro[2,3-h]quinazolin-4-yl)pyrrolidin-3-yl]carbamate (PubChem CID 86635262) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(2-amino-5,6,7a,8,9,10,11,11a-octahydro-[1]benzofuro[2,3-h]quinazolin-4-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(2-amino-5,6,7a,8,9,10,11,11a-octahydro-[1]benzofuro[2,3-h]quinazolin-4-yl)pyrrolidin-3-yl]carbamate
PubChem CID86635262
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Nametert-butyl N-[(3R)-1-(2-amino-5,6,7a,8,9,10,11,11a-octahydro-[1]benzofuro[2,3-h]quinazolin-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2nc(N)nc3c2CCC2=C3C3CCCCC3O2)C1
InChIInChI=1S/C23H33N5O3/c1-23(2,3)31-22(29)25-13-10-11-28(12-13)20-15-8-9-17-18(19(15)26-21(24)27-20)14-6-4-5-7-16(14)30-17/h13-14,16H,4-12H2,1-3H3,(H,25,29)(H2,24,26,27)/t13-,14?,16?/m1/s1
InChIKeyWRTKYDCMDIWEEZ-VQCLRJIVSA-N
XLogP3.41
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(3R)-1-(2-amino-5,6,7a,8,9,10,11,11a-octahydro-[1]benzofuro[2,3-h]quinazolin-4-yl)pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]carbamate
CID 133472766
tert-butyl N-[(3R)-1-(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 68925368
tert-butyl N-[1-(3-methylquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 133293160
tert-butyl N-[1-(4-amino-1-methylpyrazol-3-yl)pyrrolidin-3-yl]carbamate
CID 122613808
tert-butyl N-[(3R)-1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]carbamate
CID 133383826
tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-4-yl]carbamate
CID 51119765
tert-butyl N-[(3R)-1-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 133400808
tert-butyl N-[(3R)-1-(3-methoxypyrazin-2-yl)pyrrolidin-3-yl]carbamate
CID 125461656
tert-butyl N-[(3R)-1-(3-methoxyquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 71648476
tert-butyl N-[1-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 133293163
N-[(3S)-1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]acetamide
CID 97198298
tert-butyl N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate
CID 133320499

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(2-amino-5,6,7a,8,9,10,11,11a-octahydro-[1]benzofuro[2,3-h]quinazolin-4-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(2-amino-5,6,7a,8,9,10,11,11a-octahydro-[1]benzofuro[2,3-h]quinazolin-4-yl)pyrrolidin-3-yl]carbamate (CID 86635262) is tert-butyl N-[(3R)-1-(2-amino-5,6,7a,8,9,10,11,11a-octahydro-[1]benzofuro[2,3-h]quinazolin-4-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(2-amino-5,6,7a,8,9,10,11,11a-octahydro-[1]benzofuro[2,3-h]quinazolin-4-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(2-amino-5,6,7a,8,9,10,11,11a-octahydro-[1]benzofuro[2,3-h]quinazolin-4-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(c2nc(N)nc3c2CCC2=C3C3CCCCC3O2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(2-amino-5,6,7a,8,9,10,11,11a-octahydro-[1]benzofuro[2,3-h]quinazolin-4-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is WRTKYDCMDIWEEZ-VQCLRJIVSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-23(2,3)31-22(29)25-13-10-11-28(12-13)20-15-8-9-17-18(19(15)26-21(24)27-20)14-6-4-5-7-16(14)30-17/h13-14,16H,4-12H2,1-3H3,(H,25,29)(H2,24,26,27)/t13-,14?,16?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(2-amino-5,6,7a,8,9,10,11,11a-octahydro-[1]benzofuro[2,3-h]quinazolin-4-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(2-amino-5,6,7a,8,9,10,11,11a-octahydro-[1]benzofuro[2,3-h]quinazolin-4-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 427.55 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(2-amino-5,6,7a,8,9,10,11,11a-octahydro-[1]benzofuro[2,3-h]quinazolin-4-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 86635262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).