4-[(4aR,10bR)-10b-amino-9-ethoxy-8-methoxy-2-methyl-1,3,4,4a-tetrahydrobenzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide

C29H40N4O4 — CID 142869254

IUPAC4-[(4aR,10bR)-10b-amino-9-ethoxy-8-methoxy-2-methyl-1,3,4,4a-tetrahydrobenzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)[C@@H](C)CO)cc1)=N[C@@H]1CCN(C)C[C@]21N
InChIInChI=1S/C29H40N4O4/c1-7-37-25-15-23-22(14-24(25)36-6)27(31-26-12-13-32(5)17-29(23,26)30)20-8-10-21(11-9-20)28(35)33(18(2)3)19(4)16-34/h8-11,14-15,18-19,26,34H,7,12-13,16-17,30H2,1-6H3/t19-,26+,29-/m0/s1
InChIKeyQSCWNRXOMQMKJP-IFVHXUSFSA-N
MW508.66 g/mol
LogP3.03
Rot. Bonds8

About 4-[(4aR,10bR)-10b-amino-9-ethoxy-8-methoxy-2-methyl-1,3,4,4a-tetrahydrobenzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide

4-[(4aR,10bR)-10b-amino-9-ethoxy-8-methoxy-2-methyl-1,3,4,4a-tetrahydrobenzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide (PubChem CID 142869254) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is 4-[(4aR,10bR)-10b-amino-9-ethoxy-8-methoxy-2-methyl-1,3,4,4a-tetrahydrobenzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[(4aR,10bR)-10b-amino-9-ethoxy-8-methoxy-2-methyl-1,3,4,4a-tetrahydrobenzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide
PubChem CID142869254
Molecular FormulaC29H40N4O4
Molecular Weight508.66 g/mol
Exact Mass508.30
IUPAC Name4-[(4aR,10bR)-10b-amino-9-ethoxy-8-methoxy-2-methyl-1,3,4,4a-tetrahydrobenzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)[C@@H](C)CO)cc1)=N[C@@H]1CCN(C)C[C@]21N
InChIInChI=1S/C29H40N4O4/c1-7-37-25-15-23-22(14-24(25)36-6)27(31-26-12-13-32(5)17-29(23,26)30)20-8-10-21(11-9-20)28(35)33(18(2)3)19(4)16-34/h8-11,14-15,18-19,26,34H,7,12-13,16-17,30H2,1-6H3/t19-,26+,29-/m0/s1
InChIKeyQSCWNRXOMQMKJP-IFVHXUSFSA-N
XLogP3.03
TPSA100.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(4aR,10bR)-10b-amino-9-ethoxy-8-methoxy-2-methyl-1,3,4,4a-tetrahydrobenzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,10bR)-10b-amino-9-ethoxy-8-methoxy-2-methyl-1,3,4,4a-tetrahydrobenzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[(4aR,10bR)-10b-amino-9-ethoxy-8-methoxy-2-methyl-1,3,4,4a-tetrahydrobenzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide (CID 142869254) is 4-[(4aR,10bR)-10b-amino-9-ethoxy-8-methoxy-2-methyl-1,3,4,4a-tetrahydrobenzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[(4aR,10bR)-10b-amino-9-ethoxy-8-methoxy-2-methyl-1,3,4,4a-tetrahydrobenzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[(4aR,10bR)-10b-amino-9-ethoxy-8-methoxy-2-methyl-1,3,4,4a-tetrahydrobenzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide is CCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)[C@@H](C)CO)cc1)=N[C@@H]1CCN(C)C[C@]21N.
What is the InChIKey of 4-[(4aR,10bR)-10b-amino-9-ethoxy-8-methoxy-2-methyl-1,3,4,4a-tetrahydrobenzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide?
The InChIKey is QSCWNRXOMQMKJP-IFVHXUSFSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-7-37-25-15-23-22(14-24(25)36-6)27(31-26-12-13-32(5)17-29(23,26)30)20-8-10-21(11-9-20)28(35)33(18(2)3)19(4)16-34/h8-11,14-15,18-19,26,34H,7,12-13,16-17,30H2,1-6H3/t19-,26+,29-/m0/s1.
What are the key properties of 4-[(4aR,10bR)-10b-amino-9-ethoxy-8-methoxy-2-methyl-1,3,4,4a-tetrahydrobenzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide?
4-[(4aR,10bR)-10b-amino-9-ethoxy-8-methoxy-2-methyl-1,3,4,4a-tetrahydrobenzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide has a molecular weight of 508.66 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,10bR)-10b-amino-9-ethoxy-8-methoxy-2-methyl-1,3,4,4a-tetrahydrobenzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 142869254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).