(6S)-3-amino-4-oxo-N-[(1R)-1-[(2R,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

C21H31BN4O4 — CID 10295258

IUPAC(6S)-3-amino-4-oxo-N-[(1R)-1-[(2R,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILESCC[C@H](NC(=O)[C@@H]1CCc2ncc(N)c(=O)n21)B1O[C@@H]2C3CC(C[C@]2(C)O1)C3(C)C
InChIInChI=1S/C21H31BN4O4/c1-5-15(22-29-17-12-8-11(20(12,2)3)9-21(17,4)30-22)25-18(27)14-6-7-16-24-10-13(23)19(28)26(14)16/h10-12,14-15,17H,5-9,23H2,1-4H3,(H,25,27)/t11?,12?,14-,15-,17+,21-/m0/s1
InChIKeySCKZWTVCAREYRV-UHYVKUOISA-N
MW414.32 g/mol
LogP1.48
Rot. Bonds4

About (6S)-3-amino-4-oxo-N-[(1R)-1-[(2R,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

(6S)-3-amino-4-oxo-N-[(1R)-1-[(2R,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 10295258) has the molecular formula C21H31BN4O4 and a molecular weight of 414.32 g/mol. Its IUPAC name is (6S)-3-amino-4-oxo-N-[(1R)-1-[(2R,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(6S)-3-amino-4-oxo-N-[(1R)-1-[(2R,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
PubChem CID10295258
Molecular FormulaC21H31BN4O4
Molecular Weight414.32 g/mol
Exact Mass414.24
IUPAC Name(6S)-3-amino-4-oxo-N-[(1R)-1-[(2R,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILESCC[C@H](NC(=O)[C@@H]1CCc2ncc(N)c(=O)n21)B1O[C@@H]2C3CC(C[C@]2(C)O1)C3(C)C
InChIInChI=1S/C21H31BN4O4/c1-5-15(22-29-17-12-8-11(20(12,2)3)9-21(17,4)30-22)25-18(27)14-6-7-16-24-10-13(23)19(28)26(14)16/h10-12,14-15,17H,5-9,23H2,1-4H3,(H,25,27)/t11?,12?,14-,15-,17+,21-/m0/s1
InChIKeySCKZWTVCAREYRV-UHYVKUOISA-N
XLogP1.48
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6S)-3-amino-4-oxo-N-[(1R)-1-[(2R,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-amino-4-oxo-N-[(1R)-1-[(2R,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (6S)-3-amino-4-oxo-N-[(1R)-1-[(2R,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (CID 10295258) is (6S)-3-amino-4-oxo-N-[(1R)-1-[(2R,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (6S)-3-amino-4-oxo-N-[(1R)-1-[(2R,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (6S)-3-amino-4-oxo-N-[(1R)-1-[(2R,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is CC[C@H](NC(=O)[C@@H]1CCc2ncc(N)c(=O)n21)B1O[C@@H]2C3CC(C[C@]2(C)O1)C3(C)C.
What is the InChIKey of (6S)-3-amino-4-oxo-N-[(1R)-1-[(2R,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The InChIKey is SCKZWTVCAREYRV-UHYVKUOISA-N. The full InChI is InChI=1S/C21H31BN4O4/c1-5-15(22-29-17-12-8-11(20(12,2)3)9-21(17,4)30-22)25-18(27)14-6-7-16-24-10-13(23)19(28)26(14)16/h10-12,14-15,17H,5-9,23H2,1-4H3,(H,25,27)/t11?,12?,14-,15-,17+,21-/m0/s1.
What are the key properties of (6S)-3-amino-4-oxo-N-[(1R)-1-[(2R,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
(6S)-3-amino-4-oxo-N-[(1R)-1-[(2R,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 414.32 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-amino-4-oxo-N-[(1R)-1-[(2R,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 10295258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).