(4S,8S)-19-methoxy-6-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one

C28H34N8O5 — CID 131904683

IUPAC(4S,8S)-19-methoxy-6-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
SMILESCOc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)c3cnc(N4CCCCC4)nc3C)C[C@@H]1NC2=O
InChIInChI=1S/C28H34N8O5/c1-18-21(13-29-28(30-18)34-8-4-3-5-9-34)27(38)35-15-22-25(16-35)41-17-20-14-36(33-32-20)10-11-40-24-12-19(26(37)31-22)6-7-23(24)39-2/h6-7,12-14,22,25H,3-5,8-11,15-17H2,1-2H3,(H,31,37)/t22-,25-/m0/s1
InChIKeyCMIIURIGUQVNFX-DHLKQENFSA-N
MW562.63 g/mol
LogP1.61
Rot. Bonds3

About (4S,8S)-19-methoxy-6-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one

(4S,8S)-19-methoxy-6-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one (PubChem CID 131904683) has the molecular formula C28H34N8O5 and a molecular weight of 562.63 g/mol. Its IUPAC name is (4S,8S)-19-methoxy-6-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one.

Molecular Properties

Compound Name(4S,8S)-19-methoxy-6-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
PubChem CID131904683
Molecular FormulaC28H34N8O5
Molecular Weight562.63 g/mol
Exact Mass562.27
IUPAC Name(4S,8S)-19-methoxy-6-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
SMILESCOc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)c3cnc(N4CCCCC4)nc3C)C[C@@H]1NC2=O
InChIInChI=1S/C28H34N8O5/c1-18-21(13-29-28(30-18)34-8-4-3-5-9-34)27(38)35-15-22-25(16-35)41-17-20-14-36(33-32-20)10-11-40-24-12-19(26(37)31-22)6-7-23(24)39-2/h6-7,12-14,22,25H,3-5,8-11,15-17H2,1-2H3,(H,31,37)/t22-,25-/m0/s1
InChIKeyCMIIURIGUQVNFX-DHLKQENFSA-N
XLogP1.61
TPSA136.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (4S,8S)-19-methoxy-6-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,8S)-19-methoxy-6-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?
The IUPAC name of (4S,8S)-19-methoxy-6-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one (CID 131904683) is (4S,8S)-19-methoxy-6-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one.
What is the SMILES notation for (4S,8S)-19-methoxy-6-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?
The canonical SMILES for (4S,8S)-19-methoxy-6-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one is COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)c3cnc(N4CCCCC4)nc3C)C[C@@H]1NC2=O.
What is the InChIKey of (4S,8S)-19-methoxy-6-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?
The InChIKey is CMIIURIGUQVNFX-DHLKQENFSA-N. The full InChI is InChI=1S/C28H34N8O5/c1-18-21(13-29-28(30-18)34-8-4-3-5-9-34)27(38)35-15-22-25(16-35)41-17-20-14-36(33-32-20)10-11-40-24-12-19(26(37)31-22)6-7-23(24)39-2/h6-7,12-14,22,25H,3-5,8-11,15-17H2,1-2H3,(H,31,37)/t22-,25-/m0/s1.
What are the key properties of (4S,8S)-19-methoxy-6-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?
(4S,8S)-19-methoxy-6-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one has a molecular weight of 562.63 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-19-methoxy-6-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one is sourced from PubChem (CID 131904683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).