(1S,15R,20S)-N-(2-phenylethyl)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-triene-19-carboxamide

C26H31N3O3 — CID 18636310

IUPAC(1S,15R,20S)-N-(2-phenylethyl)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-triene-19-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCC[C@@H]2CN3CCc4ccc5c(c4[C@@H]3C[C@@H]21)OCO5
InChIInChI=1S/C26H31N3O3/c30-26(27-12-10-18-5-2-1-3-6-18)29-13-4-7-20-16-28-14-11-19-8-9-23-25(32-17-31-23)24(19)22(28)15-21(20)29/h1-3,5-6,8-9,20-22H,4,7,10-17H2,(H,27,30)/t20-,21+,22+/m1/s1
InChIKeySVQFMFZDULMQMN-FSSWDIPSSA-N
MW433.55 g/mol
LogP3.75
Rot. Bonds3

About (1S,15R,20S)-N-(2-phenylethyl)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-triene-19-carboxamide

(1S,15R,20S)-N-(2-phenylethyl)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-triene-19-carboxamide (PubChem CID 18636310) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is (1S,15R,20S)-N-(2-phenylethyl)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-triene-19-carboxamide.

Molecular Properties

Compound Name(1S,15R,20S)-N-(2-phenylethyl)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-triene-19-carboxamide
PubChem CID18636310
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name(1S,15R,20S)-N-(2-phenylethyl)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-triene-19-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCC[C@@H]2CN3CCc4ccc5c(c4[C@@H]3C[C@@H]21)OCO5
InChIInChI=1S/C26H31N3O3/c30-26(27-12-10-18-5-2-1-3-6-18)29-13-4-7-20-16-28-14-11-19-8-9-23-25(32-17-31-23)24(19)22(28)15-21(20)29/h1-3,5-6,8-9,20-22H,4,7,10-17H2,(H,27,30)/t20-,21+,22+/m1/s1
InChIKeySVQFMFZDULMQMN-FSSWDIPSSA-N
XLogP3.75
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(8aR,12aS,13aR)-1-methoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636264
(8aR,12aS,13aS)-3-fluoro-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636333
(8aS,12aR,13aR)-3-fluoro-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636371
(8aS,12aR,13aR)-3-methyl-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636379
(8aR,12aS,13aR)-2,3-dimethoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636269
(8aR,12aS,13aR)-3-hexoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636304
N-phenyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxamide
CID 22164259
N-ethyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 22164263
O-benzyl 5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carbothioate
CID 22166802
(2S)-1-(2-phenylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 28509967
(8aR,12aS,13aS)-N-[(1R)-1-phenylethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 15086884
2-[(1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-3-yl]benzoic acid
CID 139687657

Frequently Asked Questions

What is the IUPAC name of (1S,15R,20S)-N-(2-phenylethyl)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-triene-19-carboxamide?
The IUPAC name of (1S,15R,20S)-N-(2-phenylethyl)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-triene-19-carboxamide (CID 18636310) is (1S,15R,20S)-N-(2-phenylethyl)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-triene-19-carboxamide.
What is the SMILES notation for (1S,15R,20S)-N-(2-phenylethyl)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-triene-19-carboxamide?
The canonical SMILES for (1S,15R,20S)-N-(2-phenylethyl)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-triene-19-carboxamide is O=C(NCCc1ccccc1)N1CCC[C@@H]2CN3CCc4ccc5c(c4[C@@H]3C[C@@H]21)OCO5.
What is the InChIKey of (1S,15R,20S)-N-(2-phenylethyl)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-triene-19-carboxamide?
The InChIKey is SVQFMFZDULMQMN-FSSWDIPSSA-N. The full InChI is InChI=1S/C26H31N3O3/c30-26(27-12-10-18-5-2-1-3-6-18)29-13-4-7-20-16-28-14-11-19-8-9-23-25(32-17-31-23)24(19)22(28)15-21(20)29/h1-3,5-6,8-9,20-22H,4,7,10-17H2,(H,27,30)/t20-,21+,22+/m1/s1.
What are the key properties of (1S,15R,20S)-N-(2-phenylethyl)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-triene-19-carboxamide?
(1S,15R,20S)-N-(2-phenylethyl)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-triene-19-carboxamide has a molecular weight of 433.55 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15R,20S)-N-(2-phenylethyl)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-triene-19-carboxamide is sourced from PubChem (CID 18636310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).