CID 98362147

C33H27N3O3 — CID 98362147

IUPAC—
SMILESCc1cccc2c1NC(=O)[C@]21N2CCC[C@@H]2[C@H](C(=O)c2ccc3ccccc3c2)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C33H27N3O3/c1-19-8-6-12-24-28(19)35-31(39)33(24)32(23-11-4-5-13-25(23)34-30(32)38)27(26-14-7-17-36(26)33)29(37)22-16-15-20-9-2-3-10-21(20)18-22/h2-6,8-13,15-16,18,26-27H,7,14,17H2,1H3,(H,34,38)(H,35,39)/t26-,27-,32+,33-/m1/s1
InChIKeyHTVNOZMEKLYJJG-KSERSOJGSA-N
MW513.60 g/mol
LogP5.16
Rot. Bonds2

About CID 98362147

CID 98362147 (PubChem CID 98362147) has the molecular formula C33H27N3O3 and a molecular weight of 513.60 g/mol.

Molecular Properties

Compound NameCID 98362147
PubChem CID98362147
Molecular FormulaC33H27N3O3
Molecular Weight513.60 g/mol
Exact Mass513.21
IUPAC Name—
SMILESCc1cccc2c1NC(=O)[C@]21N2CCC[C@@H]2[C@H](C(=O)c2ccc3ccccc3c2)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C33H27N3O3/c1-19-8-6-12-24-28(19)35-31(39)33(24)32(23-11-4-5-13-25(23)34-30(32)38)27(26-14-7-17-36(26)33)29(37)22-16-15-20-9-2-3-10-21(20)18-22/h2-6,8-13,15-16,18,26-27H,7,14,17H2,1H3,(H,34,38)(H,35,39)/t26-,27-,32+,33-/m1/s1
InChIKeyHTVNOZMEKLYJJG-KSERSOJGSA-N
XLogP5.16
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 98362147?
The IUPAC name of CID 98362147 (CID 98362147) is not available.
What is the SMILES notation for CID 98362147?
The canonical SMILES for CID 98362147 is Cc1cccc2c1NC(=O)[C@]21N2CCC[C@@H]2[C@H](C(=O)c2ccc3ccccc3c2)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 98362147?
The InChIKey is HTVNOZMEKLYJJG-KSERSOJGSA-N. The full InChI is InChI=1S/C33H27N3O3/c1-19-8-6-12-24-28(19)35-31(39)33(24)32(23-11-4-5-13-25(23)34-30(32)38)27(26-14-7-17-36(26)33)29(37)22-16-15-20-9-2-3-10-21(20)18-22/h2-6,8-13,15-16,18,26-27H,7,14,17H2,1H3,(H,34,38)(H,35,39)/t26-,27-,32+,33-/m1/s1.
What are the key properties of CID 98362147?
CID 98362147 has a molecular weight of 513.60 g/mol, XLogP of 5.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98362147 is sourced from PubChem (CID 98362147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).