(14S)-14-benzyl-7-methoxy-19-[2-(1-methylpiperidin-4-yl)acetyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

C34H45N7O5 — CID 131897777

IUPAC(14S)-14-benzyl-7-methoxy-19-[2-(1-methylpiperidin-4-yl)acetyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
SMILESCOc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)CC1CCN(C)CC1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O
InChIInChI=1S/C34H45N7O5/c1-39-17-12-26(13-18-39)23-31(42)40-19-14-27-24-41(38-37-27)16-7-21-46-32-28(10-6-11-30(32)45-2)33(43)36-29(34(44)35-15-20-40)22-25-8-4-3-5-9-25/h3-6,8-11,24,26,29H,7,12-23H2,1-2H3,(H,35,44)(H,36,43)/t29-/m0/s1
InChIKeyNKIBYKPKMUDZMN-LJAQVGFWSA-N
MW631.78 g/mol
LogP2.33
Rot. Bonds5

About (14S)-14-benzyl-7-methoxy-19-[2-(1-methylpiperidin-4-yl)acetyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

(14S)-14-benzyl-7-methoxy-19-[2-(1-methylpiperidin-4-yl)acetyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (PubChem CID 131897777) has the molecular formula C34H45N7O5 and a molecular weight of 631.78 g/mol. Its IUPAC name is (14S)-14-benzyl-7-methoxy-19-[2-(1-methylpiperidin-4-yl)acetyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.

Molecular Properties

Compound Name(14S)-14-benzyl-7-methoxy-19-[2-(1-methylpiperidin-4-yl)acetyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
PubChem CID131897777
Molecular FormulaC34H45N7O5
Molecular Weight631.78 g/mol
Exact Mass631.35
IUPAC Name(14S)-14-benzyl-7-methoxy-19-[2-(1-methylpiperidin-4-yl)acetyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
SMILESCOc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)CC1CCN(C)CC1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O
InChIInChI=1S/C34H45N7O5/c1-39-17-12-26(13-18-39)23-31(42)40-19-14-27-24-41(38-37-27)16-7-21-46-32-28(10-6-11-30(32)45-2)33(43)36-29(34(44)35-15-20-40)22-25-8-4-3-5-9-25/h3-6,8-11,24,26,29H,7,12-23H2,1-2H3,(H,35,44)(H,36,43)/t29-/m0/s1
InChIKeyNKIBYKPKMUDZMN-LJAQVGFWSA-N
XLogP2.33
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.78
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (14S)-14-benzyl-7-methoxy-19-[2-(1-methylpiperidin-4-yl)acetyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-14-benzyl-7-methoxy-19-[2-(1-methylpiperidin-4-yl)acetyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?
The IUPAC name of (14S)-14-benzyl-7-methoxy-19-[2-(1-methylpiperidin-4-yl)acetyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (CID 131897777) is (14S)-14-benzyl-7-methoxy-19-[2-(1-methylpiperidin-4-yl)acetyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.
What is the SMILES notation for (14S)-14-benzyl-7-methoxy-19-[2-(1-methylpiperidin-4-yl)acetyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?
The canonical SMILES for (14S)-14-benzyl-7-methoxy-19-[2-(1-methylpiperidin-4-yl)acetyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)CC1CCN(C)CC1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O.
What is the InChIKey of (14S)-14-benzyl-7-methoxy-19-[2-(1-methylpiperidin-4-yl)acetyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?
The InChIKey is NKIBYKPKMUDZMN-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H45N7O5/c1-39-17-12-26(13-18-39)23-31(42)40-19-14-27-24-41(38-37-27)16-7-21-46-32-28(10-6-11-30(32)45-2)33(43)36-29(34(44)35-15-20-40)22-25-8-4-3-5-9-25/h3-6,8-11,24,26,29H,7,12-23H2,1-2H3,(H,35,44)(H,36,43)/t29-/m0/s1.
What are the key properties of (14S)-14-benzyl-7-methoxy-19-[2-(1-methylpiperidin-4-yl)acetyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?
(14S)-14-benzyl-7-methoxy-19-[2-(1-methylpiperidin-4-yl)acetyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione has a molecular weight of 631.78 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-14-benzyl-7-methoxy-19-[2-(1-methylpiperidin-4-yl)acetyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is sourced from PubChem (CID 131897777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).