tert-butyl N-[3-hydroxy-2,2-dimethyl-6-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]-3,4-dihydrochromen-4-yl]carbamate

C25H39N3O5 — CID 68949845

IUPACtert-butyl N-[3-hydroxy-2,2-dimethyl-6-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]-3,4-dihydrochromen-4-yl]carbamate
SMILESCN1CCCC1CCNC(=O)Cc1ccc2c(c1)C(NC(=O)OC(C)(C)C)C(O)C(C)(C)O2
InChIInChI=1S/C25H39N3O5/c1-24(2,3)33-23(31)27-21-18-14-16(9-10-19(18)32-25(4,5)22(21)30)15-20(29)26-12-11-17-8-7-13-28(17)6/h9-10,14,17,21-22,30H,7-8,11-13,15H2,1-6H3,(H,26,29)(H,27,31)
InChIKeyXDTRRDZUSPRCPN-UHFFFAOYSA-N
MW461.60 g/mol
LogP2.93
Rot. Bonds6

About tert-butyl N-[3-hydroxy-2,2-dimethyl-6-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]-3,4-dihydrochromen-4-yl]carbamate

tert-butyl N-[3-hydroxy-2,2-dimethyl-6-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]-3,4-dihydrochromen-4-yl]carbamate (PubChem CID 68949845) has the molecular formula C25H39N3O5 and a molecular weight of 461.60 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-2,2-dimethyl-6-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]-3,4-dihydrochromen-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-hydroxy-2,2-dimethyl-6-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]-3,4-dihydrochromen-4-yl]carbamate
PubChem CID68949845
Molecular FormulaC25H39N3O5
Molecular Weight461.60 g/mol
Exact Mass461.29
IUPAC Nametert-butyl N-[3-hydroxy-2,2-dimethyl-6-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]-3,4-dihydrochromen-4-yl]carbamate
SMILESCN1CCCC1CCNC(=O)Cc1ccc2c(c1)C(NC(=O)OC(C)(C)C)C(O)C(C)(C)O2
InChIInChI=1S/C25H39N3O5/c1-24(2,3)33-23(31)27-21-18-14-16(9-10-19(18)32-25(4,5)22(21)30)15-20(29)26-12-11-17-8-7-13-28(17)6/h9-10,14,17,21-22,30H,7-8,11-13,15H2,1-6H3,(H,26,29)(H,27,31)
InChIKeyXDTRRDZUSPRCPN-UHFFFAOYSA-N
XLogP2.93
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 2-[3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydrochromen-6-yl]acetate
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(3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
CID 54016788
tert-butyl N-[(3S,4R)-6-chloro-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]carbamate
CID 15743518
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N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 57383897
2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-2,2-dimethyl-6-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]-3,4-dihydrochromen-4-yl]carbamate?
The IUPAC name of tert-butyl N-[3-hydroxy-2,2-dimethyl-6-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]-3,4-dihydrochromen-4-yl]carbamate (CID 68949845) is tert-butyl N-[3-hydroxy-2,2-dimethyl-6-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]-3,4-dihydrochromen-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-hydroxy-2,2-dimethyl-6-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]-3,4-dihydrochromen-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-hydroxy-2,2-dimethyl-6-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]-3,4-dihydrochromen-4-yl]carbamate is CN1CCCC1CCNC(=O)Cc1ccc2c(c1)C(NC(=O)OC(C)(C)C)C(O)C(C)(C)O2.
What is the InChIKey of tert-butyl N-[3-hydroxy-2,2-dimethyl-6-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]-3,4-dihydrochromen-4-yl]carbamate?
The InChIKey is XDTRRDZUSPRCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O5/c1-24(2,3)33-23(31)27-21-18-14-16(9-10-19(18)32-25(4,5)22(21)30)15-20(29)26-12-11-17-8-7-13-28(17)6/h9-10,14,17,21-22,30H,7-8,11-13,15H2,1-6H3,(H,26,29)(H,27,31).
What are the key properties of tert-butyl N-[3-hydroxy-2,2-dimethyl-6-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]-3,4-dihydrochromen-4-yl]carbamate?
tert-butyl N-[3-hydroxy-2,2-dimethyl-6-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]-3,4-dihydrochromen-4-yl]carbamate has a molecular weight of 461.60 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-hydroxy-2,2-dimethyl-6-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]-3,4-dihydrochromen-4-yl]carbamate is sourced from PubChem (CID 68949845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).