(4S,8S)-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one

C27H34N8O3 — CID 131934136

IUPAC(4S,8S)-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
SMILESO=C1N[C@H]2CN(Cc3cnc(N4CCCCC4)nc3)C[C@@H]2OCc2cn(nn2)CCCOc2cccc1c2
InChIInChI=1S/C27H34N8O3/c36-26-21-6-4-7-23(12-21)37-11-5-10-35-16-22(31-32-35)19-38-25-18-33(17-24(25)30-26)15-20-13-28-27(29-14-20)34-8-2-1-3-9-34/h4,6-7,12-14,16,24-25H,1-3,5,8-11,15,17-19H2,(H,30,36)/t24-,25-/m0/s1
InChIKeySABMEVDYZGFLSC-DQEYMECFSA-N
MW518.62 g/mol
LogP2.04
Rot. Bonds3

About (4S,8S)-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one

(4S,8S)-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one (PubChem CID 131934136) has the molecular formula C27H34N8O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is (4S,8S)-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one.

Molecular Properties

Compound Name(4S,8S)-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
PubChem CID131934136
Molecular FormulaC27H34N8O3
Molecular Weight518.62 g/mol
Exact Mass518.28
IUPAC Name(4S,8S)-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
SMILESO=C1N[C@H]2CN(Cc3cnc(N4CCCCC4)nc3)C[C@@H]2OCc2cn(nn2)CCCOc2cccc1c2
InChIInChI=1S/C27H34N8O3/c36-26-21-6-4-7-23(12-21)37-11-5-10-35-16-22(31-32-35)19-38-25-18-33(17-24(25)30-26)15-20-13-28-27(29-14-20)34-8-2-1-3-9-34/h4,6-7,12-14,16,24-25H,1-3,5,8-11,15,17-19H2,(H,30,36)/t24-,25-/m0/s1
InChIKeySABMEVDYZGFLSC-DQEYMECFSA-N
XLogP2.04
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (4S,8S)-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one with MolForge

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Related Compounds

(4S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
CID 131896152
(4S,8S)-6-(5-chloro-2-pyridinyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
CID 135090467
(4S,8S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
CID 135110111
(3S,7S)-9,17-dioxo-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid
CID 137341680
(4S,8S)-19-methoxy-6-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-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 131916530
(4S,8S)-6-[3-(1,3-benzodioxol-5-yl)propanoyl]-20-chloro-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
CID 131907073
(12R,15S)-12-benzyl-15-(cyclohexylmethyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione
CID 131933414
(4S,8S)-6-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-20-chloro-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
CID 131945612
(4S,8S)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131934022
23-methyl-2,10-dioxa-5,6,7,17,23-pentazapentacyclo[23.2.2.14,7.111,15.117,21]dotriaconta-1(28),4(32),5,11,13,15(31),25(29),26-octaen-16-one
CID 135095705
(4S,8S)-6-[3-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131930824
(4S,8S)-19-methoxy-6-(2-propylpentanoyl)-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 131914774

Frequently Asked Questions

What is the IUPAC name of (4S,8S)-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one?
The IUPAC name of (4S,8S)-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one (CID 131934136) is (4S,8S)-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one.
What is the SMILES notation for (4S,8S)-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one?
The canonical SMILES for (4S,8S)-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one is O=C1N[C@H]2CN(Cc3cnc(N4CCCCC4)nc3)C[C@@H]2OCc2cn(nn2)CCCOc2cccc1c2.
What is the InChIKey of (4S,8S)-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one?
The InChIKey is SABMEVDYZGFLSC-DQEYMECFSA-N. The full InChI is InChI=1S/C27H34N8O3/c36-26-21-6-4-7-23(12-21)37-11-5-10-35-16-22(31-32-35)19-38-25-18-33(17-24(25)30-26)15-20-13-28-27(29-14-20)34-8-2-1-3-9-34/h4,6-7,12-14,16,24-25H,1-3,5,8-11,15,17-19H2,(H,30,36)/t24-,25-/m0/s1.
What are the key properties of (4S,8S)-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one?
(4S,8S)-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one has a molecular weight of 518.62 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one is sourced from PubChem (CID 131934136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).